1H,2H,3H,4H-cyclopenta[b]indol-3-one

• ChemBase ID: 120068
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: c12c(c3c([nH]1)cccc3)CCC2=O
• Canonical SMILES: O=C1CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C11H9NO/c13-10-6-5-8-7-3-1-2-4-9(7)12-11(8)10/h1-4,12H,5-6H2
• InChIKey: VFWIQXDDUMNRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-cyclopenta[b]indol-3-one
• IUPAC Traditional name: 1H,2H,4H-cyclopenta[b]indol-3-one
• Synonyms: 1,2-dihydrocyclopenta[b]indol-3(4H)-one

Database IDs

• PubChem SID: 162214421
• PubChem CID: 97490

CALCULATED PROPERTIES

• Acid pKa: 12.347995
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.855319
• LogD (pH = 7.4): 1.8553149
• Log P: 1.8553191
• Molar Refractivity: 50.6897 cm^3
• Polarizability: 20.422752 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds