2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}acetic acid

• ChemBase ID: 215455
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c12[nH]c3c(c1CCNC2CC(=O)O)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)CC(=O)O
• InChI: InChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18)
• InChIKey: WGEZCJVHMGEZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}acetic acid
• IUPAC Traditional name: {6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}acetic acid

Database IDs

• PubChem SID: 164271365
• PubChem CID: 4274924

CALCULATED PROPERTIES

• Acid pKa: 3.358614
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2658266
• LogD (pH = 7.4): -1.2722479
• Log P: -1.2643056
• Molar Refractivity: 70.497 cm^3
• Polarizability: 28.476849 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds