2-{1H,2H,3H,4H-cyclopenta[b]indol-4-yl}acetic acid

• ChemBase ID: 16603
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c12c(c3c(n1CC(=O)O)cccc3)CCC2
• Canonical SMILES: OC(=O)Cn1c2ccccc2c2c1CCC2
• InChI: InChI=1S/C13H13NO2/c15-13(16)8-14-11-6-2-1-4-9(11)10-5-3-7-12(10)14/h1-2,4,6H,3,5,7-8H2,(H,15,16)
• InChIKey: GVLJHJVOVQMKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,2H,3H,4H-cyclopenta[b]indol-4-yl}acetic acid
• IUPAC Traditional name: 1H,2H,3H-cyclopenta[b]indol-4-ylacetic acid
• Synonyms: (2,3-Dihydro-1H-cyclopenta[b]indol-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD07186320
• PubChem SID: 160979910
• PubChem CID: 3146116

CALCULATED PROPERTIES

• Acid pKa: 4.5022225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5073485
• LogD (pH = 7.4): -0.26173675
• Log P: 2.5454464
• Molar Refractivity: 61.0385 cm^3
• Polarizability: 24.361864 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false