N-(3-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)-3,4,5-trimethoxybenzamide

• ChemBase ID: 221607
• Molecular Formular: C24H26ClN3O5
• Molecular Mass: 471.93334
• Monoisotopic Mass: 471.15609863
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCCC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C24H26ClN3O5/c1-31-20-10-14(11-21(32-2)23(20)33-3)24(30)26-8-6-22(29)28-9-7-19-17(13-28)16-12-15(25)4-5-18(16)27-19/h4-5,10-12,27H,6-9,13H2,1-3H3,(H,26,30)
• InChIKey: FAIXJUSFIOZJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-(3-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)-3,4,5-trimethoxybenzamide

Database IDs

• PubChem SID: 164277517
• PubChem CID: 29147799

CALCULATED PROPERTIES

• Acid pKa: 14.324064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0884216
• LogD (pH = 7.4): 2.0884218
• Log P: 2.0884218
• Molar Refractivity: 125.6237 cm^3
• Polarizability: 48.924904 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds