(3Z)-6-chloro-3-(1H-indol-5-ylmethylidene)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 224696
• Molecular Formular: C17H11ClN2O
• Molecular Mass: 294.73504
• Monoisotopic Mass: 294.05599066
• SMILES: C\1(=C/c2cc3c([nH]cc3)cc2)/C(=O)Nc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)NC(=O)/C/2=C\c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H11ClN2O/c18-12-2-3-13-14(17(21)20-16(13)9-12)8-10-1-4-15-11(7-10)5-6-19-15/h1-9,19H,(H,20,21)/b14-8-
• InChIKey: DGSNCRPALLQLHZ-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-6-chloro-3-(1H-indol-5-ylmethylidene)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-6-chloro-3-(1H-indol-5-ylmethylidene)-1H-indol-2-one

Database IDs

• PubChem SID: 164280606
• PubChem CID: 52905215

CALCULATED PROPERTIES

• Acid pKa: 11.104254
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.9680357
• LogD (pH = 7.4): 3.9679554
• Log P: 3.968037
• Molar Refractivity: 85.6226 cm^3
• Polarizability: 32.889053 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds