3-(3-oxo-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 221354
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC1C(=O)Nc2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c26-21(10-9-16-14-5-1-4-8-19(14)24-22(16)27)25-12-11-20-17(13-25)15-6-2-3-7-18(15)23-20/h1-8,16,23H,9-13H2,(H,24,27)
• InChIKey: OEWWCMVDYRXNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-oxo-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(3-oxo-3-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propyl)-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164277264
• PubChem CID: 42648785

CALCULATED PROPERTIES

• Acid pKa: 13.124735
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3787644
• LogD (pH = 7.4): 2.378764
• Log P: 2.3787649
• Molar Refractivity: 105.639 cm^3
• Polarizability: 40.80787 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds