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

• ChemBase ID: 120118
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: c12c(c3c([nH]1)ccc(c3)C)CCC2=O
• Canonical SMILES: Cc1ccc2c(c1)c1CCC(=O)c1[nH]2
• InChI: InChI=1S/C12H11NO/c1-7-2-4-10-9(6-7)8-3-5-11(14)12(8)13-10/h2,4,6,13H,3,5H2,1H3
• InChIKey: ZMCWEOAISQPYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214471
• PubChem CID: 755463

CALCULATED PROPERTIES

• Acid pKa: 12.60946
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3687406
• LogD (pH = 7.4): 2.3687382
• Log P: 2.3687406
• Molar Refractivity: 55.7309 cm^3
• Polarizability: 22.1874 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