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

• ChemBase ID: 17426
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2(CC)C)C(=O)O
• Canonical SMILES: CCC1(C)NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C15H18N2O2/c1-3-15(2)13-10(8-12(17-15)14(18)19)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,3,8H2,1-2H3,(H,18,19)
• InChIKey: JVKIDYZBWCSUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-1-methyl-2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: 1-Ethyl-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

Database IDs

• MDL Number: MFCD06589865
• PubChem SID: 160980733
• PubChem CID: 3161834

CALCULATED PROPERTIES

• Acid pKa: 2.1213226
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.030142264
• LogD (pH = 7.4): 0.025699193
• Log P: 0.030118061
• Molar Refractivity: 72.9905 cm^3
• Polarizability: 29.732283 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false