6-chloro-3-(1H-indol-4-ylmethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223829
• Molecular Formular: C17H13ClN2O
• Molecular Mass: 296.75092
• Monoisotopic Mass: 296.07164073
• SMILES: C1(=O)Nc2c(C1Cc1c3c([nH]cc3)ccc1)ccc(c2)Cl
• Canonical SMILES: O=C1Nc2c(C1Cc1cccc3c1cc[nH]3)ccc(c2)Cl
• InChI: InChI=1S/C17H13ClN2O/c18-11-4-5-13-14(17(21)20-16(13)9-11)8-10-2-1-3-15-12(10)6-7-19-15/h1-7,9,14,19H,8H2,(H,20,21)
• InChIKey: PSROOPJTUCYESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(1H-indol-4-ylmethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-chloro-3-(1H-indol-4-ylmethyl)-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164279739
• PubChem CID: 49652522

CALCULATED PROPERTIES

• Acid pKa: 12.983757
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.8962157
• LogD (pH = 7.4): 3.8962147
• Log P: 3.8962157
• Molar Refractivity: 84.7467 cm^3
• Polarizability: 32.9809 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds