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

• ChemBase ID: 221885
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C23H31N3O3/c1-29-17-8-9-20-18(14-17)19-15-26(13-12-21(19)25-20)23(28)11-10-22(27)24-16-6-4-2-3-5-7-16/h8-9,14,16,25H,2-7,10-13,15H2,1H3,(H,24,27)
• InChIKey: YSTWVMFUAGXYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277795
• PubChem CID: 29148503

CALCULATED PROPERTIES

• Acid pKa: 15.475883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2992506
• LogD (pH = 7.4): 2.299251
• Log P: 2.2992513
• Molar Refractivity: 112.9465 cm^3
• Polarizability: 44.782383 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