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Home> Hot Product Listed 1   > 1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one
1365267-36-2 structure

1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one

Iupac Name:1-N,2-N-bis[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]benzene-1,2-dicarboxamide
CAS No.:1365267-36-2
Molecular Weight:712.716
Molecular Formula:C18H21N3O4S2 (isomer)
Names and Identifiers
Synonyms

GW 441756

Inchi
InChI=1S/C36H36N6O10/c43-31-21-49-15-13-39(31)23-5-9-25(10-6-23)41-19-27(51-35(41)47)17-37-33(45)29-3-1-2-4-30(29)34(46)38-18-28-20-42(36(48)52-28)26-11-7-24(8-12-26)40-14-16-50-22-32(40)44/h1-12,27-28H,13-22H2,(H,37,45)(H,38,46)/t27-,28-/m0/s1
InChkey
YIDJJGFGEMPGOA-NSOVKSMOSA-N
Canonical Smiles
C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=CC=C4C(=O)NCC5CN(C(=O)O5)C6=CC=C(C=C6)N7CCOCC7=O
Properties
Density
1.585
Flash Point
199°C
Storage temp
Store at RT
Safety and Handling
Specification

The 1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one, with the cas registry number of 504433-23-2, is also known as (Z)-3-((1-methyl-1H-indol-3-yl)methylene)-1H-pyrrolo[3,2-b]pyridin-2(3H)-one and 2H-Pyrrolo[3,2-b]pyridin-2-one, 1,3-dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-, (3Z)-. Its molecular formula is C17H13N3O and formula weight is 275.30462. What's more, its systematic name is called (3Z)-3-[(1-Methyl-1H-indol-3-yl)methylidene]-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-one.

Physical properties about this chemical are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 46.92 Å2; (7)Index of Refraction: 1.708; (8)Molar Refractivity: 81.426 cm3; (9)Molar Volume: 208.846 cm3; (10)Surface Tension: 52.937 dyne/cm; (11)Density: 1.318 g/cm3; (12)Flash Point: 297.307 °C; (13)Enthalpy of Vaporization: 85.25 kJ/mol; (14)Boiling Point: 567.985 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Nc1cccnc1/C2=C/c4c3ccccc3n(c4)C;
(2)InChI: InChI=1/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)/b13-9-;
(3)InChIKey: NXNQLECPAXXYTR-LCYFTJDEBW;
(4)Std. InChI: InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)/b13-9-;
(5)Std. InChIKey: NXNQLECPAXXYTR-LCYFTJDESA-N.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:712.716g/mol
  • Molecular Formula:C18H21N3O4S2
  • Compound Is Canonicalized:True
  • Exact Mass:712.249
  • Monoisotopic Mass:712.249
  • Complexity:1250
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:176A^2
  • Heavy Atom Count:52
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/vAAAAAAAAAAAAAAAAAAAAWLAAAA8eMECAAAAAAABUAAAHgAQAAAADBzhmAYwyIPABACI AiVSWAKCAAAlAgAIiIFIZMgKIDLA1ZWPIQhglgDYyYcdiICOgACAAAAQAAAAAQAAACAAAAAAAAAA AA==
 
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