4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-(3,4,5-trimethoxyphenyl)butanamide

• ChemBase ID: 220730
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)Nc1cc(c(c(c1)OC)OC)OC)C2
• Canonical SMILES: COc1cc(NC(=O)CCCNC(=O)N2CCc3c(C2)[nH]c2c3cccc2)cc(c1OC)OC
• InChI: InChI=1S/C25H30N4O5/c1-32-21-13-16(14-22(33-2)24(21)34-3)27-23(30)9-6-11-26-25(31)29-12-10-18-17-7-4-5-8-19(17)28-20(18)15-29/h4-5,7-8,13-14,28H,6,9-12,15H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: HDFAQPPCUUVIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-(3,4,5-trimethoxyphenyl)butanamide
• IUPAC Traditional name: 4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}-N-(3,4,5-trimethoxyphenyl)butanamide

Database IDs

• PubChem SID: 164276640
• PubChem CID: 42506761

CALCULATED PROPERTIES

• Acid pKa: 13.819083
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0552645
• LogD (pH = 7.4): 2.0552642
• Log P: 2.0552645
• Molar Refractivity: 129.9248 cm^3
• Polarizability: 50.223263 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds