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

• ChemBase ID: 225648
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCn1ccc2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCn1ccc2c1cccc2
• InChI: InChI=1S/C22H21N3O/c26-22(11-14-24-12-9-16-5-1-4-8-21(16)24)25-13-10-20-18(15-25)17-6-2-3-7-19(17)23-20/h1-9,12,23H,10-11,13-15H2
• InChIKey: IWAXCVGQKGSQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281558
• PubChem CID: 41268889

CALCULATED PROPERTIES

• Acid pKa: 15.514254
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2055128
• LogD (pH = 7.4): 3.2055128
• Log P: 3.2055128
• Molar Refractivity: 103.4374 cm^3
• Polarizability: 41.963787 Å^3
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds