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

• ChemBase ID: 220959
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1cc3c([nH]cc3)cc1)C2
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N5O2/c29-22(26-16-5-6-19-15(13-16)7-10-24-19)8-11-25-23(30)28-12-9-18-17-3-1-2-4-20(17)27-21(18)14-28/h1-7,10,13,24,27H,8-9,11-12,14H2,(H,25,30)(H,26,29)
• InChIKey: QLKSICBKYGVFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276869
• PubChem CID: 42507065

CALCULATED PROPERTIES

• Acid pKa: 13.868327
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.338379
• LogD (pH = 7.4): 2.338379
• Log P: 2.338379
• Molar Refractivity: 116.8667 cm^3
• Polarizability: 46.047638 Å^3
• Polar Surface Area: 93.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds