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

• ChemBase ID: 120119
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: c12c(c3c([nH]1)c(ccc3)C)CCC2=O
• Canonical SMILES: O=C1CCc2c1[nH]c1c2cccc1C
• InChI: InChI=1S/C12H11NO/c1-7-3-2-4-8-9-5-6-10(14)12(9)13-11(7)8/h2-4,13H,5-6H2,1H3
• InChIKey: VHKMMFRTDOXILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214472
• PubChem CID: 51051834

CALCULATED PROPERTIES

• Acid pKa: 12.68509
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3687406
• LogD (pH = 7.4): 2.3687387
• Log P: 2.3687406
• Molar Refractivity: 55.7309 cm^3
• Polarizability: 22.188667 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true