5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxylic acid

• ChemBase ID: 124300
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)O)CCCCC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C14H15NO2/c16-14(17)9-6-7-13-11(8-9)10-4-2-1-3-5-12(10)15-13/h6-8,15H,1-5H2,(H,16,17)
• InChIKey: SIZBLUIRHOCGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxylic acid
• IUPAC Traditional name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxylic acid
• Synonyms: 5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD06660797
• PubChem SID: 162218653
• PubChem CID: 4961911

CALCULATED PROPERTIES

• Acid pKa: 3.9744394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8564702
• LogD (pH = 7.4): 0.21696033
• Log P: 3.3905072
• Molar Refractivity: 66.5154 cm^3
• Polarizability: 26.182304 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.198

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds