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

• ChemBase ID: 221877
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NCCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-30-18-7-8-21-19(15-18)20-16-27(14-12-22(20)26-21)24(29)10-9-23(28)25-13-11-17-5-3-2-4-6-17/h2-8,15,26H,9-14,16H2,1H3,(H,25,28)
• InChIKey: WCSGBCISJPMJBW-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-(2-phenylethyl)butanamide
• IUPAC Traditional name: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxo-N-(2-phenylethyl)butanamide

Database IDs

• PubChem SID: 164277787
• PubChem CID: 29148479

CALCULATED PROPERTIES

• Acid pKa: 15.498309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.068546
• LogD (pH = 7.4): 2.0685463
• Log P: 2.0685463
• Molar Refractivity: 116.6989 cm^3
• Polarizability: 45.904327 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds