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

• ChemBase ID: 221365
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)NCc1occc1)C2
• Canonical SMILES: O=C(NCc1ccco1)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H24N4O3/c26-20(23-13-15-5-4-12-28-15)8-3-10-22-21(27)25-11-9-17-16-6-1-2-7-18(16)24-19(17)14-25/h1-2,4-7,12,24H,3,8-11,13-14H2,(H,22,27)(H,23,26)
• InChIKey: XIKVUCPVBHPBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277275
• PubChem CID: 29147171

CALCULATED PROPERTIES

• Acid pKa: 13.672574
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.2954293
• LogD (pH = 7.4): 1.2954293
• Log P: 1.2954296
• Molar Refractivity: 105.9803 cm^3
• Polarizability: 41.377045 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds