(3Z)-6-chloro-3-[(1-methyl-1H-indol-3-yl)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 220473
• Molecular Formular: C18H13ClN2O
• Molecular Mass: 308.76162
• Monoisotopic Mass: 308.07164073
• SMILES: C\1(=C/c2cn(c3c2cccc3)C)/C(=O)Nc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)NC(=O)/C/2=C\c1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H13ClN2O/c1-21-10-11(13-4-2-3-5-17(13)21)8-15-14-7-6-12(19)9-16(14)20-18(15)22/h2-10H,1H3,(H,20,22)/b15-8-
• InChIKey: GTKGAASGMRFQNV-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-6-chloro-3-[(1-methyl-1H-indol-3-yl)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-6-chloro-3-[(1-methylindol-3-yl)methylidene]-1H-indol-2-one

Database IDs

• PubChem SID: 164276383
• PubChem CID: 17572277

CALCULATED PROPERTIES

• Acid pKa: 11.101995
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.191712
• LogD (pH = 7.4): 4.191631
• Log P: 4.191713
• Molar Refractivity: 90.5193 cm^3
• Polarizability: 34.654102 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds