3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C23H18F3NO6S2 — CID 15984023

IUPAC3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C23H18F3NO6S2/c1-32-17-7-8-19-18(12-17)15(4-10-21(28)29)13-27(19)35(30,31)22-11-9-20(34-22)14-2-5-16(6-3-14)33-23(24,25)26/h2-3,5-9,11-13H,4,10H2,1H3,(H,28,29)
InChIKeySHODGNNVFHJFGS-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.53
Rot. Bonds8

About 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 15984023) has the molecular formula C23H18F3NO6S2 and a molecular weight of 525.53 g/mol. Its IUPAC name is 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID15984023
Molecular FormulaC23H18F3NO6S2
Molecular Weight525.53 g/mol
Exact Mass525.05
IUPAC Name3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C23H18F3NO6S2/c1-32-17-7-8-19-18(12-17)15(4-10-21(28)29)13-27(19)35(30,31)22-11-9-20(34-22)14-2-5-16(6-3-14)33-23(24,25)26/h2-3,5-9,11-13H,4,10H2,1H3,(H,28,29)
InChIKeySHODGNNVFHJFGS-UHFFFAOYSA-N
XLogP5.53
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Indeglitazar
CID 11395145
{2-[5-Methoxy-1-(thiophene-2-sulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 9885426
3-[6-[3-(Difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 154641330
(R)-2-[5-(4-Butoxy-phenylethynyl)-thiophene-2-sulfonylamino]-3-(1H-indol-3-yl)-propionic acid
CID 10792133
(R)-3-(1H-Indol-3-yl)-2-[5-(4-phenoxy-phenylethynyl)-thiophene-2-sulfonylamino]-propionic acid
CID 11800650
2-[6-[3-(Difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetic acid
CID 155522978
4-[6-[3-(Difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid
CID 155528097
3-(6-Methoxy-indole-1-sulfonyl)-thiophene-2-carboxylic acid
CID 44393553
3-(5-Methoxy-indole-1-sulfonyl)-thiophene-2-carboxylic acid
CID 44393738
2-[5-Methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid
CID 11853567
2,2-Dideuterio-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-methoxyindol-3-yl]propanoic acid
CID 172445868
2,2-Dideuterio-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 172447096

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 15984023) is 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is SHODGNNVFHJFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO6S2/c1-32-17-7-8-19-18(12-17)15(4-10-21(28)29)13-27(19)35(30,31)22-11-9-20(34-22)14-2-5-16(6-3-14)33-23(24,25)26/h2-3,5-9,11-13H,4,10H2,1H3,(H,28,29).
What are the key properties of 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 525.53 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 15984023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).