1H,2H,3H,4H-cyclopenta[b]indole-5-carboxylic acid

• ChemBase ID: 254920
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c12[nH]c3c(c2cccc1C(=O)O)CCC3
• Canonical SMILES: OC(=O)c1cccc2c1[nH]c1c2CCC1
• InChI: InChI=1S/C12H11NO2/c14-12(15)9-5-1-4-8-7-3-2-6-10(7)13-11(8)9/h1,4-5,13H,2-3,6H2,(H,14,15)
• InChIKey: KUCYGAINBAZNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-cyclopenta[b]indole-5-carboxylic acid
• IUPAC Traditional name: 1H,2H,3H,4H-cyclopenta[b]indole-5-carboxylic acid
• Synonyms: 1,2,3,4-tetrahydrocyclopenta[b]indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09863427
• PubChem SID: 164310830
• PubChem CID: 12132974

CALCULATED PROPERTIES

• Acid pKa: 3.1175654
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.14704177
• LogD (pH = 7.4): -0.95748514
• Log P: 2.50137
• Molar Refractivity: 57.3134 cm^3
• Polarizability: 22.498163 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 3.08

Product Information

• Purity: 95%