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

• ChemBase ID: 223449
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: C1(=O)Nc2c(C1Cc1cc3[nH]ccc3cc1)cccc2
• Canonical SMILES: O=C1Nc2c(C1Cc1ccc3c(c1)[nH]cc3)cccc2
• InChI: InChI=1S/C17H14N2O/c20-17-14(13-3-1-2-4-15(13)19-17)9-11-5-6-12-7-8-18-16(12)10-11/h1-8,10,14,18H,9H2,(H,19,20)
• InChIKey: IYVTXWFOSKOZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279359
• PubChem CID: 49652236

CALCULATED PROPERTIES

• Acid pKa: 13.228462
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.292171
• LogD (pH = 7.4): 3.2921705
• Log P: 3.292171
• Molar Refractivity: 79.9419 cm^3
• Polarizability: 31.165579 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