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

• ChemBase ID: 287160
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: Cc1cc2c([nH]c3c2CCC3)cc1
• Canonical SMILES: Cc1ccc2c(c1)c1CCCc1[nH]2
• InChI: InChI=1S/C12H13N/c1-8-5-6-12-10(7-8)9-3-2-4-11(9)13-12/h5-7,13H,2-4H2,1H3
• InChIKey: XSPVKGRMUCWWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H,2H,3H,4H-cyclopenta[b]indole
• IUPAC Traditional name: 7-methyl-1H,2H,3H,4H-cyclopenta[b]indole
• Synonyms: 7-Methyl-1,2,3,4-tetrahydrocyclopenta[b]indole

Database IDs

• CAS Number: 1130-93-4
• PubChem SID: 180672691
• PubChem CID: 4770206

CALCULATED PROPERTIES

• Acid pKa: 17.50113
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3572085
• LogD (pH = 7.4): 3.3572085
• Log P: 3.3572085
• Molar Refractivity: 55.0984 cm^3
• Polarizability: 22.037077 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%