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

• ChemBase ID: 124681
• Molecular Formular: C11H8ClNO
• Molecular Mass: 205.64032
• Monoisotopic Mass: 205.02944156
• SMILES: c12c(c3c([nH]1)ccc(c3)Cl)CCC2=O
• Canonical SMILES: Clc1ccc2c(c1)c1CCC(=O)c1[nH]2
• InChI: InChI=1S/C11H8ClNO/c12-6-1-3-9-8(5-6)7-2-4-10(14)11(7)13-9/h1,3,5,13H,2,4H2
• InChIKey: GSWMOQYMNZTVSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219034
• PubChem CID: 51052055

CALCULATED PROPERTIES

• Acid pKa: 12.2334385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4593637
• LogD (pH = 7.4): 2.4593582
• Log P: 2.4593637
• Molar Refractivity: 55.4945 cm^3
• Polarizability: 22.24545 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true