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

• ChemBase ID: 221486
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CCC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C25H27N3O5/c1-3-33-25(31)16-4-6-17(7-5-16)26-23(29)10-11-24(30)28-13-12-22-20(15-28)19-14-18(32-2)8-9-21(19)27-22/h4-9,14,27H,3,10-13,15H2,1-2H3,(H,26,29)
• InChIKey: NLTSKJVCPXMRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277396
• PubChem CID: 29147465

CALCULATED PROPERTIES

• Acid pKa: 13.40787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4332652
• LogD (pH = 7.4): 2.433265
• Log P: 2.4332654
• Molar Refractivity: 125.6636 cm^3
• Polarizability: 48.464043 Å^3
• Polar Surface Area: 100.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds