5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid

C28H27ClF3N3O5S — CID 19079733

IUPAC5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(S(=O)(=O)NC(F)(F)F)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C28H27ClF3N3O5S/c1-17(33-15-26(36)20-3-2-4-22(29)13-20)11-19-7-10-24-21(12-19)14-25(27(37)38)35(24)16-18-5-8-23(9-6-18)41(39,40)34-28(30,31)32/h2-10,12-14,17,26,33-34,36H,11,15-16H2,1H3,(H,37,38)
InChIKeyPGGFTKCCWQIRND-UHFFFAOYSA-N
MW610.05 g/mol
LogP5.09
Rot. Bonds11

About 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 19079733) has the molecular formula C28H27ClF3N3O5S and a molecular weight of 610.05 g/mol. Its IUPAC name is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID19079733
Molecular FormulaC28H27ClF3N3O5S
Molecular Weight610.05 g/mol
Exact Mass609.13
IUPAC Name5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(S(=O)(=O)NC(F)(F)F)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C28H27ClF3N3O5S/c1-17(33-15-26(36)20-3-2-4-22(29)13-20)11-19-7-10-24-21(12-19)14-25(27(37)38)35(24)16-18-5-8-23(9-6-18)41(39,40)34-28(30,31)32/h2-10,12-14,17,26,33-34,36H,11,15-16H2,1H3,(H,37,38)
InChIKeyPGGFTKCCWQIRND-UHFFFAOYSA-N
XLogP5.09
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.05
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid (CID 19079733) is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(S(=O)(=O)NC(F)(F)F)cc1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is PGGFTKCCWQIRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O5S/c1-17(33-15-26(36)20-3-2-4-22(29)13-20)11-19-7-10-24-21(12-19)14-25(27(37)38)35(24)16-18-5-8-23(9-6-18)41(39,40)34-28(30,31)32/h2-10,12-14,17,26,33-34,36H,11,15-16H2,1H3,(H,37,38).
What are the key properties of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid?
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 610.05 g/mol, XLogP of 5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 19079733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).