1-[2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetyl]piperidine-4-carboxamide

• ChemBase ID: 220992
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)N1CCC(C(=O)N)CC1)C2
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H25N5O3/c21-19(27)13-5-8-24(9-6-13)18(26)11-22-20(28)25-10-7-15-14-3-1-2-4-16(14)23-17(15)12-25/h1-4,13,23H,5-12H2,(H2,21,27)(H,22,28)
• InChIKey: YUTDRMJBLJRCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276902
• PubChem CID: 42507104

CALCULATED PROPERTIES

• Acid pKa: 14.792797
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.52512044
• LogD (pH = 7.4): -0.5251201
• Log P: -0.5251201
• Molar Refractivity: 104.6232 cm^3
• Polarizability: 40.934475 Å^3
• Polar Surface Area: 111.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds