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ZINC60336071 structure
ZINC60336071 structure

ZINC60336071

Iupac Name:2-amino-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CAS No.: 74317-53-6
Molecular Weight:456.59
Modify Date.: 2021-08-31 18:18
1. Names and Identifiers
1.1 Name
ZINC60336071
1.2 Synonyms

1-[3-(4-ethoxyphenyl)propanoyl]-n-methyl-2,3-dihydro-1h-indole-5-sulfonamide 1-[3-(4-ethoxyphenyl)propanoyl]-n-methyl-2,3-dihydroindole-5-sulfonamide AKOS016910504 MCULE-6933205946 MOLPORT-010-260-936 Z980878926

1.3 CAS No.
74317-53-6
1.4 CID
4205033
1.5 Molecular Formula
C18H14F3NO4 (isomer)
1.6 Inchi
InChI=1S/C28H32N4O2/c1-5-30(6-2)19-13-15-23-25(17-19)34-26-18-20(31(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(33)32(28)29/h9-18H,5-8,29H2,1-4H3
1.7 InChkey
WTDHTIVYKKLOTC-UHFFFAOYSA-N
1.8 Canonical Smiles
CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)N3N
1.9 Isomers Smiles
CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)N3N
2. Properties
3.1 PSA
74.51000
3.1 logP
2.56150
3. Safety and Handling
4.1 Risk Statements
22-37/38-41
4.1 Safety Statements
safetyDesc
4.1 WGK Germany
3
4. Computational chemical data
  • Molecular Weight: 456.59g/mol
  • Molecular Formula: C18H14F3NO4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.7
  • Exact Mass: 456.25252628
  • Monoisotopic Mass: 456.25252628
  • Complexity: 687
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 62
  • Heavy Atom Count: 34
  • 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
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