N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase ID: 221334
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCC(=O)N2CCc3c(C2)c2ccccc2[nH]3)ccc1OC
• InChI: InChI=1S/C25H29N3O4/c1-31-22-8-7-17(15-23(22)32-2)11-13-26-24(29)9-10-25(30)28-14-12-21-19(16-28)18-5-3-4-6-20(18)27-21/h3-8,15,27H,9-14,16H2,1-2H3,(H,26,29)
• InChIKey: ATGOJANYBNAXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

Database IDs

• PubChem SID: 164277244
• PubChem CID: 29147101

CALCULATED PROPERTIES

• Acid pKa: 15.227078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9108748
• LogD (pH = 7.4): 1.9108751
• Log P: 1.9108751
• Molar Refractivity: 123.1621 cm^3
• Polarizability: 48.415707 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds