4,7-dimethoxy-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole

• ChemBase ID: 221806
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2[nH]c3c(c2)c(ccc3OC)OC)C1
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N1CCc2c(C1)c1ccccc1[nH]2)OC
• InChI: InChI=1S/C22H21N3O3/c1-27-19-7-8-20(28-2)21-14(19)11-18(24-21)22(26)25-10-9-17-15(12-25)13-5-3-4-6-16(13)23-17/h3-8,11,23-24H,9-10,12H2,1-2H3
• InChIKey: VWJDQXJSXIIMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole
• IUPAC Traditional name: 4,7-dimethoxy-2-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole

Database IDs

• PubChem SID: 164277716
• PubChem CID: 29148305

CALCULATED PROPERTIES

• Acid pKa: 11.631063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5290818
• LogD (pH = 7.4): 2.5290596
• Log P: 2.529082
• Molar Refractivity: 107.8168 cm^3
• Polarizability: 43.0228 Å^3
• Polar Surface Area: 70.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds