3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid

C34H39F3N4O4S — CID 155124139

About 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid

3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid (PubChem CID 155124139) has the molecular formula C34H39F3N4O4S and a molecular weight of 656.77 g/mol. Its IUPAC name is 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid
• PubChem CID: 155124139
• Molecular Formula: C34H39F3N4O4S
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.26
• IUPAC Name: 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid
• SMILES: N#Cc1ccc2c(c1)c(C(CCNCCCN)c1cccc(OC(F)(F)F)c1)cn2C1CCCCC1.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C28H33F3N4O.C6H6O3S/c29-28(30,31)36-23-9-4-6-21(17-23)24(12-15-34-14-5-13-32)26-19-35(22-7-2-1-3-8-22)27-11-10-20(18-33)16-25(26)27;7-10(8,9)6-4-2-1-3-5-6/h4,6,9-11,16-17,19,22,24,34H,1-3,5,7-8,12-15,32H2;1-5H,(H,7,8,9)
• InChIKey: UNAIDIPEOWNFDF-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 130.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid?

The IUPAC name of 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid (CID 155124139) is 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid.

What is the SMILES notation for 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid?

The canonical SMILES for 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid is N#Cc1ccc2c(c1)c(C(CCNCCCN)c1cccc(OC(F)(F)F)c1)cn2C1CCCCC1.O=S(=O)(O)c1ccccc1.

What is the InChIKey of 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid?

The InChIKey is UNAIDIPEOWNFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O.C6H6O3S/c29-28(30,31)36-23-9-4-6-21(17-23)24(12-15-34-14-5-13-32)26-19-35(22-7-2-1-3-8-22)27-11-10-20(18-33)16-25(26)27;7-10(8,9)6-4-2-1-3-5-6/h4,6,9-11,16-17,19,22,24,34H,1-3,5,7-8,12-15,32H2;1-5H,(H,7,8,9).

What are the key properties of 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid?

3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid has a molecular weight of 656.77 g/mol, XLogP of 7.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-aminopropylamino)-1-[3-(trifluoromethoxy)phenyl]propyl]-1-cyclohexylindole-5-carbonitrile;benzenesulfonic acid is sourced from PubChem (CID 155124139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).