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

C25H26F3NO3 — CID 146661528

IUPAC3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc2[nH]1
InChIInChI=1S/C25H26F3NO3/c26-25(27,28)22-12-16(6-9-21(22)17-4-2-1-3-5-17)15-32-20-8-10-23-18(14-20)13-19(29-23)7-11-24(30)31/h6,8-10,12-14,17,29H,1-5,7,11,15H2,(H,30,31)
InChIKeyPLCWOXJBEXTKDI-UHFFFAOYSA-N
MW445.48 g/mol
LogP6.83
Rot. Bonds7

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

3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid (PubChem CID 146661528) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
PubChem CID146661528
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc2[nH]1
InChIInChI=1S/C25H26F3NO3/c26-25(27,28)22-12-16(6-9-21(22)17-4-2-1-3-5-17)15-32-20-8-10-23-18(14-20)13-19(29-23)7-11-24(30)31/h6,8-10,12-14,17,29H,1-5,7,11,15H2,(H,30,31)
InChIKeyPLCWOXJBEXTKDI-UHFFFAOYSA-N
XLogP6.83
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146663432
5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid
CID 169450382
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid
CID 146663402
ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146661135
4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one
CID 170051485
3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]imidazo[1,2-a]pyridin-2-yl]propanoic acid
CID 146663400
2-[(3S)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 44624067
4-(bromomethyl)-1-cyclopentyloxy-2-(trifluoromethyl)benzene;ethyl 3-[5-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 163650538
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid
CID 162427543
2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 67250435
3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate
CID 163861153
2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate
CID 170313430

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid (CID 146661528) is 3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid is O=C(O)CCc1cc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc2[nH]1.
What is the InChIKey of 3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid?
The InChIKey is PLCWOXJBEXTKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3/c26-25(27,28)22-12-16(6-9-21(22)17-4-2-1-3-5-17)15-32-20-8-10-23-18(14-20)13-19(29-23)7-11-24(30)31/h6,8-10,12-14,17,29H,1-5,7,11,15H2,(H,30,31).
What are the key properties of 3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid?
3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid has a molecular weight of 445.48 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid is sourced from PubChem (CID 146661528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).