4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanoic acid

• ChemBase ID: 220213
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)O)C2
• Canonical SMILES: OC(=O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C16H19N3O3/c20-15(21)6-3-8-17-16(22)19-9-7-12-11-4-1-2-5-13(11)18-14(12)10-19/h1-2,4-5,18H,3,6-10H2,(H,17,22)(H,20,21)
• InChIKey: TVUIRBPHJUOXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276123
• PubChem CID: 17572040

CALCULATED PROPERTIES

• Acid pKa: 4.2655396
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.16289048
• LogD (pH = 7.4): -1.8938353
• Log P: 1.0939764
• Molar Refractivity: 82.2579 cm^3
• Polarizability: 32.38362 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds