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

• ChemBase ID: 208593
• Molecular Formular: C17H13ClN2O2
• Molecular Mass: 312.75032
• Monoisotopic Mass: 312.06655535
• SMILES: C1(c2c[nH]c3c2cccc3)(C(=O)N(c2c1cc(cc2)Cl)C)O
• Canonical SMILES: Clc1ccc2c(c1)C(O)(C(=O)N2C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H13ClN2O2/c1-20-15-7-6-10(18)8-12(15)17(22,16(20)21)13-9-19-14-5-3-2-4-11(13)14/h2-9,19,22H,1H3
• InChIKey: PMXBNNLGFJADJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264503
• PubChem CID: 2949778

CALCULATED PROPERTIES

• Acid pKa: 11.240436
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5854752
• LogD (pH = 7.4): 2.5854132
• Log P: 2.585476
• Molar Refractivity: 84.7086 cm^3
• Polarizability: 33.577118 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds