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

• ChemBase ID: 221844
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O/c26-22(10-9-15-13-23-19-7-3-1-5-16(15)19)25-12-11-21-18(14-25)17-6-2-4-8-20(17)24-21/h1-8,13,23-24H,9-12,14H2
• InChIKey: OJGLRZYZPMTZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277754
• PubChem CID: 17439653

CALCULATED PROPERTIES

• Acid pKa: 15.426699
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3491573
• LogD (pH = 7.4): 3.3491576
• Log P: 3.3491576
• Molar Refractivity: 103.6653 cm^3
• Polarizability: 41.962822 Å^3
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds