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

• ChemBase ID: 221667
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NCc1occc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C21H23N3O4/c1-27-14-4-5-18-16(11-14)17-13-24(9-8-19(17)23-18)21(26)7-6-20(25)22-12-15-3-2-10-28-15/h2-5,10-11,23H,6-9,12-13H2,1H3,(H,22,25)
• InChIKey: XGRIFWOVRCPSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277577
• PubChem CID: 29147936

CALCULATED PROPERTIES

• Acid pKa: 13.723866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84013164
• LogD (pH = 7.4): 0.8401316
• Log P: 0.84013176
• Molar Refractivity: 104.3348 cm^3
• Polarizability: 40.91957 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds