5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-6-one

• ChemBase ID: 124955
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c12[nH]c3c(c1CCCCC2=O)cccc3
• Canonical SMILES: O=C1CCCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C13H13NO/c15-12-8-4-2-6-10-9-5-1-3-7-11(9)14-13(10)12/h1,3,5,7,14H,2,4,6,8H2
• InChIKey: PHIOOOPODSRCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-6-one
• IUPAC Traditional name: 5H,7H,8H,9H,10H-cyclohepta[b]indol-6-one
• Synonyms: 7,8,9,10-tetrahydrocyclohepta[b]indol-6(5H)-one

Database IDs

• PubChem SID: 162219308
• PubChem CID: 12272933

CALCULATED PROPERTIES

• Acid pKa: 13.595221
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7444565
• LogD (pH = 7.4): 2.7444563
• Log P: 2.7444565
• Molar Refractivity: 59.8917 cm^3
• Polarizability: 24.03687 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