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

• ChemBase ID: 207988
• Molecular Formular: C18H15ClN2O2
• Molecular Mass: 326.7769
• Monoisotopic Mass: 326.08220541
• SMILES: C1(c2c([nH]c3c2cccc3)C)(c2c(NC1=O)c(ccc2Cl)C)O
• Canonical SMILES: O=C1Nc2c(C1(O)c1c(C)[nH]c3c1cccc3)c(Cl)ccc2C
• InChI: InChI=1S/C18H15ClN2O2/c1-9-7-8-12(19)15-16(9)21-17(22)18(15,23)14-10(2)20-13-6-4-3-5-11(13)14/h3-8,20,23H,1-2H3,(H,21,22)
• InChIKey: YJHCLXBVSUBRPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263898
• PubChem CID: 2950561

CALCULATED PROPERTIES

• Acid pKa: 11.080687
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.4343915
• LogD (pH = 7.4): 3.434303
• Log P: 3.4343925
• Molar Refractivity: 91.7836 cm^3
• Polarizability: 35.271862 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