5,6,7-trimethoxy-1-methyl-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole

• ChemBase ID: 220564
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(n(c2c(c(c(cc2c1)OC)OC)OC)C)C(=O)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: COc1cc2cc(n(c2c(c1OC)OC)C)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H25N3O4/c1-26-19(11-14-12-20(29-2)22(30-3)23(31-4)21(14)26)24(28)27-10-9-18-16(13-27)15-7-5-6-8-17(15)25-18/h5-8,11-12,25H,9-10,13H2,1-4H3
• InChIKey: CLXYMPYMUYNINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethoxy-1-methyl-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole
• IUPAC Traditional name: 5,6,7-trimethoxy-1-methyl-2-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}indole

Database IDs

• PubChem SID: 164276474
• PubChem CID: 42506560

CALCULATED PROPERTIES

• Acid pKa: 15.514097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5950868
• LogD (pH = 7.4): 2.5950868
• Log P: 2.5950868
• Molar Refractivity: 119.1767 cm^3
• Polarizability: 47.284763 Å^3
• Polar Surface Area: 68.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds