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

• ChemBase ID: 221194
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O3/c1-25-20-10-14(28-2)11-22(29-3)16(20)12-21(25)23(27)26-9-8-19-17(13-26)15-6-4-5-7-18(15)24-19/h4-7,10-12,24H,8-9,13H2,1-3H3
• InChIKey: BSNWPTCBEUSHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277104
• PubChem CID: 42507335

CALCULATED PROPERTIES

• Acid pKa: 15.514097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.752758
• LogD (pH = 7.4): 2.7527583
• Log P: 2.7527583
• Molar Refractivity: 112.7135 cm^3
• Polarizability: 44.779167 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds