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

• ChemBase ID: 120120
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)CCC2=O
• Canonical SMILES: COc1ccc2c(c1)c1CCC(=O)c1[nH]2
• InChI: InChI=1S/C12H11NO2/c1-15-7-2-4-10-9(6-7)8-3-5-11(14)12(8)13-10/h2,4,6,13H,3,5H2,1H3
• InChIKey: GFNUUAVJKWUJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1H,2H,3H,4H-cyclopenta[b]indol-3-one
• IUPAC Traditional name: 7-methoxy-1H,2H,4H-cyclopenta[b]indol-3-one
• Synonyms: 7-methoxy-1,2-dihydrocyclopenta[b]indol-3(4H)-one

Database IDs

• PubChem SID: 162214473
• PubChem CID: 10856521

CALCULATED PROPERTIES

• Acid pKa: 12.67651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6976478
• LogD (pH = 7.4): 1.6976458
• Log P: 1.6976478
• Molar Refractivity: 57.1529 cm^3
• Polarizability: 22.90837 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds