3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid

C25H22F3NO3S — CID 24751922

IUPAC3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid
SMILESCCn1c(CCC(=O)O)cc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C25H22F3NO3S/c1-2-29-18(8-11-23(30)31)12-17-13-19(9-10-22(17)29)32-15-20-14-21(16-6-4-3-5-7-16)24(33-20)25(26,27)28/h3-7,9-10,12-14H,2,8,11,15H2,1H3,(H,30,31)
InChIKeyZNRAOIHZTUNYHN-UHFFFAOYSA-N
MW473.52 g/mol
LogP7.00
Rot. Bonds8

About 3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid

3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid (PubChem CID 24751922) has the molecular formula C25H22F3NO3S and a molecular weight of 473.52 g/mol. Its IUPAC name is 3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid
PubChem CID24751922
Molecular FormulaC25H22F3NO3S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid
SMILESCCn1c(CCC(=O)O)cc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C25H22F3NO3S/c1-2-29-18(8-11-23(30)31)12-17-13-19(9-10-22(17)29)32-15-20-14-21(16-6-4-3-5-7-16)24(33-20)25(26,27)28/h3-7,9-10,12-14H,2,8,11,15H2,1H3,(H,30,31)
InChIKeyZNRAOIHZTUNYHN-UHFFFAOYSA-N
XLogP7.00
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
3-[3-Tert-butylsulfanyl-5-[(5-methylpyridin-2-yl)methoxy]-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 16223657
2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic Acid
CID 46174905
3-[3-Tert-butylsulfanyl-5-[(5-methylpyridin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 56850255
3-[3-Tert-butylsulfanyl-5-[(5-methylpyridin-2-yl)methoxy]-1-[[4-[6-(trifluoromethyl)pyridin-3-yl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 56850391
3-[3-Tert-butylsulfanyl-5-[(5-methylpyridin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 56850522
8-ethoxy-N,N-diethyl-11-(2-fluoroethyl)-6H-thiochromeno[4,3-b]indole-6-carboxamide
CID 58382957
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
4-(1-Benzyl-3-carbamoylmethyl-2-methylsulfanyl-1H-indol-5-yloxy)-butyric acid
CID 10693020
3-[1-(4-Chloro-benzyl)-4-methyl-6-(thiophen-2-ylmethoxy)-4,5-dihydro-1H-3-thia-1-aza-acenaphthylen-2-yl]-2,2-dimethyl-propionic acid
CID 14980548
1-(Thiazol-2-yl)benzyl-3-[5-(pyridine-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic Acid
CID 16224046
3-(3-(tert-butylthio)-1-(4-(5-fluorothiazol-2-yl)benzyl)-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 16224844

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid?
The IUPAC name of 3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid (CID 24751922) is 3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid is CCn1c(CCC(=O)O)cc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of 3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid?
The InChIKey is ZNRAOIHZTUNYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO3S/c1-2-29-18(8-11-23(30)31)12-17-13-19(9-10-22(17)29)32-15-20-14-21(16-6-4-3-5-7-16)24(33-20)25(26,27)28/h3-7,9-10,12-14H,2,8,11,15H2,1H3,(H,30,31).
What are the key properties of 3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid?
3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid has a molecular weight of 473.52 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid is sourced from PubChem (CID 24751922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).