1H,6H,7H,8H-cyclopenta[g]indole

• ChemBase ID: 136678
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: c1cc2c(c3c1cc[nH]3)CCC2
• Canonical SMILES: C1Cc2c(C1)c1[nH]ccc1cc2
• InChI: InChI=1S/C11H11N/c1-2-8-4-5-9-6-7-12-11(9)10(8)3-1/h4-7,12H,1-3H2
• InChIKey: OGAMTYAYYRHIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,6H,7H,8H-cyclopenta[g]indole
• IUPAC Traditional name: 1H,6H,7H,8H-cyclopenta[g]indole
• Synonyms: 7,8-Dihydro-6H-cyclopenta[g]indole; 1,6,7,8-Tetrahydrocyclopenta[g]indole

Database IDs

• CAS Number: 129848-59-5
• MDL Number: MFCD20487906
• PubChem SID: 162230948
• PubChem CID: 22282699

CALCULATED PROPERTIES

• Acid pKa: 16.876385
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0796933
• LogD (pH = 7.4): 3.0796933
• Log P: 3.0796933
• Molar Refractivity: 50.0257 cm^3
• Polarizability: 20.276606 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-85 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H11N

DETAILS

Sigma Aldrich - 738220

包装
1 g in glass bottle