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

• ChemBase ID: 220918
• Molecular Formular: C24H25N5O2
• Molecular Mass: 415.4876
• Monoisotopic Mass: 415.20082507
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)Nc1cc3c([nH]cc3)cc1)C2
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H25N5O2/c30-23(27-17-7-8-20-16(14-17)9-12-25-20)6-3-11-26-24(31)29-13-10-19-18-4-1-2-5-21(18)28-22(19)15-29/h1-2,4-5,7-9,12,14,25,28H,3,6,10-11,13,15H2,(H,26,31)(H,27,30)
• InChIKey: QGSDGPASKSBFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276828
• PubChem CID: 42507012

CALCULATED PROPERTIES

• Acid pKa: 13.919685
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.6270401
• LogD (pH = 7.4): 2.6270401
• Log P: 2.6270401
• Molar Refractivity: 121.6217 cm^3
• Polarizability: 47.893078 Å^3
• Polar Surface Area: 93.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds