3-[(1-methyl-1H-indol-3-yl)methyl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223593
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: c1(cn(c2c1cccc2)C)CC1C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(C1Cc1cn(c3c1cccc3)C)cccc2
• InChI: InChI=1S/C18H16N2O/c1-20-11-12(13-6-3-5-9-17(13)20)10-15-14-7-2-4-8-16(14)19-18(15)21/h2-9,11,15H,10H2,1H3,(H,19,21)
• InChIKey: NPZRTJYRYTZCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-indol-3-yl)methyl]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[(1-methylindol-3-yl)methyl]-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164279503
• PubChem CID: 49652345

CALCULATED PROPERTIES

• Acid pKa: 13.196833
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5158472
• LogD (pH = 7.4): 3.5158465
• Log P: 3.5158472
• Molar Refractivity: 84.8386 cm^3
• Polarizability: 32.92854 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds