3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid

C20H18F3NO6S — CID 18449958

IUPAC3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H18F3NO6S/c1-2-29-14-7-8-18-17(11-14)13(6-9-19(25)26)12-24(18)31(27,28)16-5-3-4-15(10-16)30-20(21,22)23/h3-5,7-8,10-12H,2,6,9H2,1H3,(H,25,26)
InChIKeySGRYYIYFWWCOQP-UHFFFAOYSA-N
MW457.43 g/mol
LogP4.19
Rot. Bonds8

About 3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid

3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 18449958) has the molecular formula C20H18F3NO6S and a molecular weight of 457.43 g/mol. Its IUPAC name is 3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID18449958
Molecular FormulaC20H18F3NO6S
Molecular Weight457.43 g/mol
Exact Mass457.08
IUPAC Name3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H18F3NO6S/c1-2-29-14-7-8-18-17(11-14)13(6-9-19(25)26)12-24(18)31(27,28)16-5-3-4-15(10-16)30-20(21,22)23/h3-5,7-8,10-12H,2,6,9H2,1H3,(H,25,26)
InChIKeySGRYYIYFWWCOQP-UHFFFAOYSA-N
XLogP4.19
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic 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

Indeglitazar
CID 11395145
N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
CID 42627769
5-methoxy-1-(phenylsulfonyl)-1H-indole
CID 6473679
MS-245
CID 6918542
((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 24776388
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole
CID 56666540
1-(Benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56666541
1-(Benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56683432
4-[3-(2-Diethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 10250472
4-[3-(2-Dimethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 23844114
1H-Indole, 5-methoxy-3-(1-methyl-3-pyrrolidinyl)-1-(phenylsulfonyl)-
CID 56673520
1-(Benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-ethoxyindole
CID 56673634

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid (CID 18449958) is 3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid is CCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is SGRYYIYFWWCOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO6S/c1-2-29-14-7-8-18-17(11-14)13(6-9-19(25)26)12-24(18)31(27,28)16-5-3-4-15(10-16)30-20(21,22)23/h3-5,7-8,10-12H,2,6,9H2,1H3,(H,25,26).
What are the key properties of 3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 457.43 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 18449958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).