5,6,7-trimethoxy-2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-indole

• ChemBase ID: 220771
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c1(n(c2c(c(c(cc2c1)OC)OC)OC)C)C(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cc2c(n1C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C25H27N3O5/c1-27-20(10-14-11-21(31-3)23(32-4)24(33-5)22(14)27)25(29)28-9-8-19-17(13-28)16-12-15(30-2)6-7-18(16)26-19/h6-7,10-12,26H,8-9,13H2,1-5H3
• InChIKey: PVUJUHBRSUWFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethoxy-2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-indole
• IUPAC Traditional name: 5,6,7-trimethoxy-2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylindole

Database IDs

• PubChem SID: 164276681
• PubChem CID: 42506820

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.842728
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4374156
• LogD (pH = 7.4): 2.4374156
• Log P: 2.4374156
• Molar Refractivity: 125.6399 cm^3
• Polarizability: 49.793068 Å^3
• Polar Surface Area: 77.95 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds