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

• ChemBase ID: 246294
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: [nH]1c2c(c3c1ccc(c3)OC)CCC2
• Canonical SMILES: COc1ccc2c(c1)c1CCCc1[nH]2
• InChI: InChI=1S/C12H13NO/c1-14-8-5-6-12-10(7-8)9-3-2-4-11(9)13-12/h5-7,13H,2-4H2,1H3
• InChIKey: HONJGUSMTAVGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07778368
• PubChem SID: 164302204
• PubChem CID: 10943213

CALCULATED PROPERTIES

• Acid pKa: 17.545067
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6861157
• LogD (pH = 7.4): 2.6861157
• Log P: 2.6861157
• Molar Refractivity: 56.5204 cm^3
• Polarizability: 22.728386 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.166

Product Information

• Purity: 95%