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

• ChemBase ID: 221142
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)NCCC(C)C)C2
• Canonical SMILES: CC(CCNC(=O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)9-12-22-20(26)8-5-11-23-21(27)25-13-10-17-16-6-3-4-7-18(16)24-19(17)14-25/h3-4,6-7,15,24H,5,8-14H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: AABFRDOEMUPTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277052
• PubChem CID: 42507264

CALCULATED PROPERTIES

• Acid pKa: 15.092843
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.121627
• LogD (pH = 7.4): 2.1216278
• Log P: 2.1216278
• Molar Refractivity: 107.399 cm^3
• Polarizability: 42.29222 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds