Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed 1   > 1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one
40655-14-9 structure

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

Iupac Name:2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-amine
CAS No.:40655-14-9
Molecular Weight:252.321
Molecular Formula:C18H21N3O4S2 (isomer)
Names and Identifiers
Synonyms

GW 441756

Inchi
InChI=1S/C15H16N4/c1-19(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)18-15/h3-9H,16H2,1-2H3,(H,17,18)
InChkey
MYBHZNWJSKGXNY-UHFFFAOYSA-N
Canonical Smiles
CN(C)C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)N
Properties
Density
1.585
Refractive Index
1.726
Flash Point
199°C
Storage temp
Store at RT
Safety and Handling
Risk Statements
36/37/38
Safety Statements
26-36/37/39
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.

Computational chemical data
  • Molecular Weight:252.321g/mol
  • Molecular Formula:C18H21N3O4S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:252.137
  • Monoisotopic Mass:252.137
  • Complexity:299
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
Recommended Suppliers
  • Tel:1-631-5046093
  • Fax:1-631-6147828
 
<