(1S,3S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 205158
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c12c([nH]c3c1cccc3)[C@@H](N[C@@H](C2)C(=O)O)C
• Canonical SMILES: OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)/t7-,11-/m0/s1
• InChIKey: ZUPHXNBLQCSEIA-CPCISQLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (1S,3S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164261068
• PubChem CID: 148385

CALCULATED PROPERTIES

• Acid pKa: 2.0252907
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7721173
• LogD (pH = 7.4): -0.780085
• Log P: -0.77225995
• Molar Refractivity: 63.8283 cm^3
• Polarizability: 26.043362 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (10:1)
• Classification: Genuine Natural Compounds