2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}acetic acid

• ChemBase ID: 215773
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c12[nH]c3c(c1CCNC2CC(=O)O)cccc3
• Canonical SMILES: OC(=O)CC1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C13H14N2O2/c16-12(17)7-11-13-9(5-6-14-11)8-3-1-2-4-10(8)15-13/h1-4,11,14-15H,5-7H2,(H,16,17)
• InChIKey: HXQKLHIUZHXJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}acetic acid
• IUPAC Traditional name: 1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-ylacetic acid

Database IDs

• PubChem SID: 164271683
• PubChem CID: 16406327

CALCULATED PROPERTIES

• Acid pKa: 3.8307765
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1110237
• LogD (pH = 7.4): -1.1129302
• Log P: -1.1060838
• Molar Refractivity: 64.0338 cm^3
• Polarizability: 25.965458 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds