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

• ChemBase ID: 221660
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(c(n(c2c1cc(cc2)OC)CC)C)C(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1c2cc(OC)ccc2n(c1C)CC
• InChI: InChI=1S/C25H27N3O3/c1-5-28-15(2)24(19-13-17(31-4)7-9-23(19)28)25(29)27-11-10-22-20(14-27)18-12-16(30-3)6-8-21(18)26-22/h6-9,12-13,26H,5,10-11,14H2,1-4H3
• InChIKey: JAIRNBKFHPOLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277570
• PubChem CID: 29147923

CALCULATED PROPERTIES

• Acid pKa: 15.842736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3891258
• LogD (pH = 7.4): 3.3891263
• Log P: 3.3891263
• Molar Refractivity: 122.7343 cm^3
• Polarizability: 48.384968 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds