5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid

C28H28F3N3O5S — CID 19079811

IUPAC5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(S(N)(=O)=O)c1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H28F3N3O5S/c1-17(33-15-26(35)20-5-3-6-22(13-20)28(29,30)31)10-18-8-9-24-21(11-18)14-25(27(36)37)34(24)16-19-4-2-7-23(12-19)40(32,38)39/h2-9,11-14,17,26,33,35H,10,15-16H2,1H3,(H,36,37)(H2,32,38,39)
InChIKeyMEDPHYSTMXCKEV-UHFFFAOYSA-N
MW575.61 g/mol
LogP4.31
Rot. Bonds10

About 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid

5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 19079811) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid
PubChem CID19079811
Molecular FormulaC28H28F3N3O5S
Molecular Weight575.61 g/mol
Exact Mass575.17
IUPAC Name5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(S(N)(=O)=O)c1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H28F3N3O5S/c1-17(33-15-26(35)20-5-3-6-22(13-20)28(29,30)31)10-18-8-9-24-21(11-18)14-25(27(36)37)34(24)16-19-4-2-7-23(12-19)40(32,38)39/h2-9,11-14,17,26,33,35H,10,15-16H2,1H3,(H,36,37)(H2,32,38,39)
InChIKeyMEDPHYSTMXCKEV-UHFFFAOYSA-N
XLogP4.31
TPSA134.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67692574
5-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]-1-[[3-(trifluoromethylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 19079746
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 19079733
5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
CID 19079579
5-[2-[[2-(6-amino-5-cyano-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 54203454
5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid
CID 67015270
2-[1-[4-(aminomethyl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70554567
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
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
2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
CID 70534879
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenol
CID 70485756

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid (CID 19079811) is 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(S(N)(=O)=O)c1)NCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is MEDPHYSTMXCKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c1-17(33-15-26(35)20-5-3-6-22(13-20)28(29,30)31)10-18-8-9-24-21(11-18)14-25(27(36)37)34(24)16-19-4-2-7-23(12-19)40(32,38)39/h2-9,11-14,17,26,33,35H,10,15-16H2,1H3,(H,36,37)(H2,32,38,39).
What are the key properties of 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid?
5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 575.61 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-1-[(3-sulfamoylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 19079811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).