5,7-dimethyl-1H,2H,3H,4H-cyclopenta[b]indol-3-one

• ChemBase ID: 120117
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c12c(c3c([nH]1)c(cc(c3)C)C)CCC2=O
• Canonical SMILES: Cc1cc(C)c2c(c1)c1CCC(=O)c1[nH]2
• InChI: InChI=1S/C13H13NO/c1-7-5-8(2)12-10(6-7)9-3-4-11(15)13(9)14-12/h5-6,14H,3-4H2,1-2H3
• InChIKey: KMKYXIFZQHHKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-1H,2H,3H,4H-cyclopenta[b]indol-3-one
• IUPAC Traditional name: 5,7-dimethyl-1H,2H,4H-cyclopenta[b]indol-3-one
• Synonyms: 5,7-dimethyl-1,2-dihydrocyclopenta[b]indol-3(4H)-one

Database IDs

• PubChem SID: 162214470
• PubChem CID: 51051833

CALCULATED PROPERTIES

• Acid pKa: 12.94749
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8821619
• LogD (pH = 7.4): 2.882161
• Log P: 2.8821619
• Molar Refractivity: 60.7721 cm^3
• Polarizability: 23.953379 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true