4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxo-N-phenylbutanamide

• ChemBase ID: 221330
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-28-16-7-8-19-17(13-16)18-14-25(12-11-20(18)24-19)22(27)10-9-21(26)23-15-5-3-2-4-6-15/h2-8,13,24H,9-12,14H2,1H3,(H,23,26)
• InChIKey: ISIYPLUKYNRLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxo-N-phenylbutanamide
• IUPAC Traditional name: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxo-N-phenylbutanamide

Database IDs

• PubChem SID: 164277240
• PubChem CID: 29147088

CALCULATED PROPERTIES

• Acid pKa: 14.171769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0729804
• LogD (pH = 7.4): 2.0729804
• Log P: 2.0729804
• Molar Refractivity: 108.8897 cm^3
• Polarizability: 42.205917 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds