1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methoxy-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 227197
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1ccc2c1cccc2OC
• InChI: InChI=1S/C23H23N3O3/c1-28-15-6-7-19-17(12-15)18-13-26(11-9-20(18)24-19)23(27)14-25-10-8-16-21(25)4-3-5-22(16)29-2/h3-8,10,12,24H,9,11,13-14H2,1-2H3
• InChIKey: BTFHXFGGJTXYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methoxy-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methoxyindol-1-yl)ethanone

Database IDs

• PubChem SID: 164283107
• PubChem CID: 71754329

CALCULATED PROPERTIES

• Acid pKa: 15.842872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6531575
• LogD (pH = 7.4): 2.6531575
• Log P: 2.6531575
• Molar Refractivity: 111.6644 cm^3
• Polarizability: 45.07637 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds