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

• ChemBase ID: 289018
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: N#Cc1cc2c([nH]c3c2CC(N)C3)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)c1CC(Cc1[nH]2)N
• InChI: InChI=1S/C12H11N3/c13-6-7-1-2-11-9(3-7)10-4-8(14)5-12(10)15-11/h1-3,8,15H,4-5,14H2
• InChIKey: UGVXXDSOHKIRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1029691-09-5
• MDL Number: MFCD12924855
• PubChem SID: 180674549
• PubChem CID: 46835539

CALCULATED PROPERTIES

• Acid pKa: 16.62771
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8851925
• LogD (pH = 7.4): -1.3340039
• Log P: 1.1334889
• Molar Refractivity: 59.0622 cm^3
• Polarizability: 23.568768 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%