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

• ChemBase ID: 221839
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NCCC(C)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NCCC(C)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)8-10-22-20(25)6-7-21(26)24-11-9-19-17(13-24)16-12-15(27-3)4-5-18(16)23-19/h4-5,12,14,23H,6-11,13H2,1-3H3,(H,22,25)
• InChIKey: SAIPGJQNSAPCKP-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-(3-methylbutyl)-4-oxobutanamide
• IUPAC Traditional name: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(3-methylbutyl)-4-oxobutanamide

Database IDs

• PubChem SID: 164277749
• PubChem CID: 29148402

CALCULATED PROPERTIES

• Acid pKa: 15.547473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6663299
• LogD (pH = 7.4): 1.6663301
• Log P: 1.6663301
• Molar Refractivity: 105.7535 cm^3
• Polarizability: 41.827396 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