5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid

• ChemBase ID: 254864
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c12[nH]c3c(c2cccc1C(=O)O)CCCCC3
• Canonical SMILES: OC(=O)c1cccc2c1[nH]c1c2CCCCC1
• InChI: InChI=1S/C14H15NO2/c16-14(17)11-7-4-6-10-9-5-2-1-3-8-12(9)15-13(10)11/h4,6-7,15H,1-3,5,8H2,(H,16,17)
• InChIKey: YKASTBHMLNMFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid
• IUPAC Traditional name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid
• Synonyms: 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09863404
• PubChem SID: 164310774
• PubChem CID: 10353769

CALCULATED PROPERTIES

• Acid pKa: 3.1176283
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0362375
• LogD (pH = 7.4): -0.06833838
• Log P: 3.3905072
• Molar Refractivity: 66.5154 cm^3
• Polarizability: 26.186821 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 4.198

Product Information

• Purity: 95%