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

C28H27ClF3N3O5S — CID 67692574

IUPAC5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NS(=O)(=O)C(F)(F)F)c1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C28H27ClF3N3O5S/c1-17(33-15-26(36)20-5-3-6-22(29)13-20)10-18-8-9-24-21(11-18)14-25(27(37)38)35(24)16-19-4-2-7-23(12-19)34-41(39,40)28(30,31)32/h2-9,11-14,17,26,33-34,36H,10,15-16H2,1H3,(H,37,38)
InChIKeyPTULKYHLFJDUDY-UHFFFAOYSA-N
MW610.05 g/mol
LogP5.56
Rot. Bonds11

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

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 67692574) 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-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
PubChem CID67692574
Molecular FormulaC28H27ClF3N3O5S
Molecular Weight610.05 g/mol
Exact Mass609.13
IUPAC Name5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NS(=O)(=O)C(F)(F)F)c1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C28H27ClF3N3O5S/c1-17(33-15-26(36)20-5-3-6-22(29)13-20)10-18-8-9-24-21(11-18)14-25(27(37)38)35(24)16-19-4-2-7-23(12-19)34-41(39,40)28(30,31)32/h2-9,11-14,17,26,33-34,36H,10,15-16H2,1H3,(H,37,38)
InChIKeyPTULKYHLFJDUDY-UHFFFAOYSA-N
XLogP5.56
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 ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 19079733
5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 19079746
5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
CID 19079579
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid
CID 19079658
5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid
CID 19079811
5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 54330108
[1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate
CID 67692479
5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
CID 19079640
5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid
CID 67015270
1-benzyl-5-[2-[[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]propyl]indole-2-carboxylic acid
CID 19079700
1-benzyl-5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]indole-2-carboxylic acid
CID 19079726
1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 10076887

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid (CID 67692574) is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NS(=O)(=O)C(F)(F)F)c1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is PTULKYHLFJDUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O5S/c1-17(33-15-26(36)20-5-3-6-22(29)13-20)10-18-8-9-24-21(11-18)14-25(27(37)38)35(24)16-19-4-2-7-23(12-19)34-41(39,40)28(30,31)32/h2-9,11-14,17,26,33-34,36H,10,15-16H2,1H3,(H,37,38).
What are the key properties of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 610.05 g/mol, XLogP of 5.56, 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-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 67692574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).