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

• ChemBase ID: 221759
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc3c([nH]2)cccc3OC)C1
• Canonical SMILES: COc1cccc2c1cc([nH]2)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O2/c1-26-20-8-4-7-17-14(20)11-19(23-17)21(25)24-10-9-18-15(12-24)13-5-2-3-6-16(13)22-18/h2-8,11,22-23H,9-10,12H2,1H3
• InChIKey: NKLSWHYOKYAGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277669
• PubChem CID: 29148165

CALCULATED PROPERTIES

• Acid pKa: 12.536732
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6867533
• LogD (pH = 7.4): 2.6867507
• Log P: 2.6867533
• Molar Refractivity: 101.3536 cm^3
• Polarizability: 40.527866 Å^3
• Polar Surface Area: 61.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds