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

C24H20F3NO3S — CID 24751506

IUPAC3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid
SMILESCn1c(CCC(=O)O)cc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C24H20F3NO3S/c1-28-17(7-10-22(29)30)11-16-12-18(8-9-21(16)28)31-14-19-13-20(15-5-3-2-4-6-15)23(32-19)24(25,26)27/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,29,30)
InChIKeyWVVLMWKJWAQXBP-UHFFFAOYSA-N
MW459.49 g/mol
LogP6.52
Rot. Bonds7

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

3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid (PubChem CID 24751506) has the molecular formula C24H20F3NO3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid
PubChem CID24751506
Molecular FormulaC24H20F3NO3S
Molecular Weight459.49 g/mol
Exact Mass459.11
IUPAC Name3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid
SMILESCn1c(CCC(=O)O)cc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C24H20F3NO3S/c1-28-17(7-10-22(29)30)11-16-12-18(8-9-21(16)28)31-14-19-13-20(15-5-3-2-4-6-15)23(32-19)24(25,26)27/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,29,30)
InChIKeyWVVLMWKJWAQXBP-UHFFFAOYSA-N
XLogP6.52
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 56.52
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
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-[6-(trifluoromethyl)pyridin-3-yl]phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 56850391
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
3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(thiophen-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid
CID 19098341
11-Methyl-6,11-dihydrothiochromeno[4,3-b]indol-8-yl acetate
CID 44411770
2-(2-(3,5-Bis(trifluoromethyl)benzyloxy)-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl)acetic Acid
CID 58329579
2-(2-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl)acetic Acid
CID 58329600
Ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate
CID 90643735

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid (CID 24751506) is 3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid is Cn1c(CCC(=O)O)cc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of 3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid?
The InChIKey is WVVLMWKJWAQXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3S/c1-28-17(7-10-22(29)30)11-16-12-18(8-9-21(16)28)31-14-19-13-20(15-5-3-2-4-6-15)23(32-19)24(25,26)27/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,29,30).
What are the key properties of 3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid?
3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid has a molecular weight of 459.49 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid is sourced from PubChem (CID 24751506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).