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

• ChemBase ID: 225598
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCn1c2c(cc1)c(ccc2)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCn1ccc2c1cccc2C
• InChI: InChI=1S/C23H23N3O/c1-16-5-4-8-22-17(16)9-12-25(22)14-11-23(27)26-13-10-21-19(15-26)18-6-2-3-7-20(18)24-21/h2-9,12,24H,10-11,13-15H2,1H3
• InChIKey: QQPKRBGLJJHAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281508
• PubChem CID: 71753382

CALCULATED PROPERTIES

• Acid pKa: 15.514254
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.718934
• LogD (pH = 7.4): 3.718934
• Log P: 3.718934
• Molar Refractivity: 108.4786 cm^3
• Polarizability: 43.72844 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