4-chloro-3-hydroxy-3-(1H-indol-3-yl)-7-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 210746
• Molecular Formular: C17H13ClN2O2
• Molecular Mass: 312.75032
• Monoisotopic Mass: 312.06655535
• SMILES: C1(c2c[nH]c3c2cccc3)(c2c(NC1=O)c(ccc2Cl)C)O
• Canonical SMILES: O=C1Nc2c(C1(O)c1c[nH]c3c1cccc3)c(Cl)ccc2C
• InChI: InChI=1S/C17H13ClN2O2/c1-9-6-7-12(18)14-15(9)20-16(21)17(14,22)11-8-19-13-5-3-2-4-10(11)13/h2-8,19,22H,1H3,(H,20,21)
• InChIKey: SOYPJNLMFJRQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-hydroxy-3-(1H-indol-3-yl)-7-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-chloro-3-hydroxy-3-(1H-indol-3-yl)-7-methyl-1H-indol-2-one

Database IDs

• PubChem SID: 164266656
• PubChem CID: 2991440

CALCULATED PROPERTIES

• Acid pKa: 11.075347
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.2348301
• LogD (pH = 7.4): 3.2347405
• Log P: 3.2348313
• Molar Refractivity: 86.6339 cm^3
• Polarizability: 33.509262 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds