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

• ChemBase ID: 207811
• Molecular Formular: C17H13ClN2O2
• Molecular Mass: 312.75032
• Monoisotopic Mass: 312.06655535
• SMILES: C1(c2c([nH]c3c2cccc3)C)(C(=O)Nc2c1cc(cc2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)C(O)(C(=O)N2)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C17H13ClN2O2/c1-9-15(11-4-2-3-5-13(11)19-9)17(22)12-8-10(18)6-7-14(12)20-16(17)21/h2-8,19,22H,1H3,(H,20,21)
• InChIKey: QWYYDFIDRWQJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-chloro-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1H-indol-2-one

Database IDs

• PubChem SID: 164263721
• PubChem CID: 2946527

CALCULATED PROPERTIES

• Acid pKa: 11.1609335
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.9209702
• LogD (pH = 7.4): 2.9208968
• Log P: 2.9209712
• Molar Refractivity: 86.7424 cm^3
• Polarizability: 33.498417 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