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

• ChemBase ID: 221175
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)O)C2
• Canonical SMILES: OC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C14H15N3O3/c18-13(19)7-15-14(20)17-6-5-10-9-3-1-2-4-11(9)16-12(10)8-17/h1-4,16H,5-8H2,(H,15,20)(H,18,19)
• InChIKey: CHLZWJVVWQKRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277085
• PubChem CID: 42507304

CALCULATED PROPERTIES

• Acid pKa: 3.888037
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.048926
• LogD (pH = 7.4): -2.6514285
• Log P: 0.5683024
• Molar Refractivity: 72.8035 cm^3
• Polarizability: 28.706198 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds