5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid

C29H30F3N3O5S — CID 19079746

IUPAC5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NCS(=O)(=O)C(F)(F)F)c1)NCC(O)c1ccccc1
InChIInChI=1S/C29H30F3N3O5S/c1-19(33-16-27(36)22-7-3-2-4-8-22)12-20-10-11-25-23(13-20)15-26(28(37)38)35(25)17-21-6-5-9-24(14-21)34-18-41(39,40)29(30,31)32/h2-11,13-15,19,27,33-34,36H,12,16-18H2,1H3,(H,37,38)
InChIKeyAIUDHHVHLRPWQF-UHFFFAOYSA-N
MW589.64 g/mol
LogP4.95
Rot. Bonds12

About 5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid

5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 19079746) has the molecular formula C29H30F3N3O5S and a molecular weight of 589.64 g/mol. Its IUPAC name is 5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
PubChem CID19079746
Molecular FormulaC29H30F3N3O5S
Molecular Weight589.64 g/mol
Exact Mass589.19
IUPAC Name5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NCS(=O)(=O)C(F)(F)F)c1)NCC(O)c1ccccc1
InChIInChI=1S/C29H30F3N3O5S/c1-19(33-16-27(36)22-7-3-2-4-8-22)12-20-10-11-25-23(13-20)15-26(28(37)38)35(25)17-21-6-5-9-24(14-21)34-18-41(39,40)29(30,31)32/h2-11,13-15,19,27,33-34,36H,12,16-18H2,1H3,(H,37,38)
InChIKeyAIUDHHVHLRPWQF-UHFFFAOYSA-N
XLogP4.95
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid with MolForge

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Related Compounds

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67692574
5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
CID 19079579
5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid
CID 19079811
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-[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
5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 54330108
5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(2,2,2-trifluoroethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67692701
1-benzyl-5-[2-[(2-hydroxy-3-phenoxypropyl)amino]propyl]indole-2-carboxylic acid
CID 19079726
1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67666639
5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl]indole-2-carboxylic acid
CID 19079685

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid (CID 19079746) is 5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NCS(=O)(=O)C(F)(F)F)c1)NCC(O)c1ccccc1.
What is the InChIKey of 5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is AIUDHHVHLRPWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O5S/c1-19(33-16-27(36)22-7-3-2-4-8-22)12-20-10-11-25-23(13-20)15-26(28(37)38)35(25)17-21-6-5-9-24(14-21)34-18-41(39,40)29(30,31)32/h2-11,13-15,19,27,33-34,36H,12,16-18H2,1H3,(H,37,38).
What are the key properties of 5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid?
5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 589.64 g/mol, XLogP of 4.95, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 19079746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).