2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrido[3,4-b]indole]-3'-carboxylic acid

• ChemBase ID: 17427
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C12(c3c(c4c([nH]3)cccc4)CC(N1)C(=O)O)CCCCC2
• Canonical SMILES: OC(=O)C1Cc2c3ccccc3[nH]c2C2(N1)CCCCC2
• InChI: InChI=1S/C17H20N2O2/c20-16(21)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-1-5-9-17/h2-3,6-7,14,18-19H,1,4-5,8-10H2,(H,20,21)
• InChIKey: SZWKSGNRSHBSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrido[3,4-b]indole]-3'-carboxylic acid
• IUPAC Traditional name: 2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrido[3,4-b]indole]-3'-carboxylic acid
• Synonyms: 3',4'-Dihydro-spiro[cyclohexane-1,1'(2'H)-pyrido[3,4-b]indole]-3'-carboxylic acid

Database IDs

• MDL Number: MFCD00909578
• PubChem SID: 160980734
• PubChem CID: 3161835

CALCULATED PROPERTIES

• Acid pKa: 2.092196
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.53292084
• LogD (pH = 7.4): 0.5296013
• Log P: 0.5329215
• Molar Refractivity: 80.3133 cm^3
• Polarizability: 32.68701 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false