methyl 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylate

• ChemBase ID: 255345
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c12c([nH]c3c1cc(C(=O)OC)cc3)CCNC2
• Canonical SMILES: COC(=O)c1ccc2c(c1)c1CNCCc1[nH]2
• InChI: InChI=1S/C13H14N2O2/c1-17-13(16)8-2-3-11-9(6-8)10-7-14-5-4-12(10)15-11/h2-3,6,14-15H,4-5,7H2,1H3
• InChIKey: NCRWBLSVIRVJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylate
• IUPAC Traditional name: methyl 1H,2H,3H,4H,5H-pyrido[4,3-b]indole-8-carboxylate
• Synonyms: methyl 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylate

Database IDs

• MDL Number: MFCD09971544
• PubChem SID: 164311255
• PubChem CID: 25672023

CALCULATED PROPERTIES

• Acid pKa: 15.152195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7766329
• LogD (pH = 7.4): -0.54631966
• Log P: 1.3650218
• Molar Refractivity: 65.7153 cm^3
• Polarizability: 26.197042 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%