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

• ChemBase ID: 221648
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NCCCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-31-19-9-10-22-20(16-19)21-17-28(15-13-23(21)27-22)25(30)12-11-24(29)26-14-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,16,27H,5,8,11-15,17H2,1H3,(H,26,29)
• InChIKey: KXHHGUBUCJFRJZ-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-(3-phenylpropyl)butanamide
• IUPAC Traditional name: 4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxo-N-(3-phenylpropyl)butanamide

Database IDs

• PubChem SID: 164277558
• PubChem CID: 29147901

CALCULATED PROPERTIES

• Acid pKa: 15.525891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5131147
• LogD (pH = 7.4): 2.513115
• Log P: 2.513115
• Molar Refractivity: 121.2999 cm^3
• Polarizability: 47.748608 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds