4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-[2-(4-methoxyphenyl)ethyl]-4-oxobutanamide

• ChemBase ID: 221924
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C25H29N3O4/c1-31-18-5-3-17(4-6-18)11-13-26-24(29)9-10-25(30)28-14-12-23-21(16-28)20-15-19(32-2)7-8-22(20)27-23/h3-8,15,27H,9-14,16H2,1-2H3,(H,26,29)
• InChIKey: PWARTMWDPYHTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-[2-(4-methoxyphenyl)ethyl]-4-oxobutanamide
• IUPAC Traditional name: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-[2-(4-methoxyphenyl)ethyl]-4-oxobutanamide

Database IDs

• PubChem SID: 164277834
• PubChem CID: 29148579

CALCULATED PROPERTIES

• Acid pKa: 15.4004755
• 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: 48.4137 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