(8R)-8-(dipropylamino)-3H,6H,7H,8H,9H-cyclohexa[e]indole-2-carbonitrile

• ChemBase ID: 130070
• Molecular Formular: C19H25N3
• Molecular Mass: 295.4219
• Monoisotopic Mass: 295.20484782
• SMILES: N#Cc1cc2c(ccc3c2C[C@H](N(CCC)CCC)CC3)[nH]1
• Canonical SMILES: CCCN([C@@H]1CCc2c(C1)c1cc([nH]c1cc2)C#N)CCC
• InChI: InChI=1S/C19H25N3/c1-3-9-22(10-4-2)16-7-5-14-6-8-19-18(17(14)12-16)11-15(13-20)21-19/h6,8,11,16,21H,3-5,7,9-10,12H2,1-2H3/t16-/m1/s1
• InChIKey: WDDZPZKGLZNGEH-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-8-(dipropylamino)-3H,6H,7H,8H,9H-cyclohexa[e]indole-2-carbonitrile
• IUPAC Traditional name: (8R)-8-(dipropylamino)-3H,6H,7H,8H,9H-cyclohexa[e]indole-2-carbonitrile
• Synonyms: U-92,016-A

Database IDs

• CAS Number: 149654-41-1
• PubChem SID: 162224355
• PubChem CID: 9904242
• CHEMBL: 71920
• Chemspider ID: 8079896
• Wikipedia Title: U-92,016-A

CALCULATED PROPERTIES

• Acid pKa: 13.050145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8857629
• LogD (pH = 7.4): 1.2069509
• Log P: 4.381048
• Molar Refractivity: 92.1673 cm^3
• Polarizability: 36.504925 Å^3
• Polar Surface Area: 42.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true