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

C25H26F3NO3 — CID 146663402

IUPAC3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid
SMILESCc1c(CCC(=O)O)[nH]c2ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C25H26F3NO3/c1-15-20-13-18(7-9-23(20)29-22(15)10-11-24(30)31)32-14-16-6-8-19(17-4-2-3-5-17)21(12-16)25(26,27)28/h6-9,12-13,17,29H,2-5,10-11,14H2,1H3,(H,30,31)
InChIKeyOBIAHBIGHIEWPR-UHFFFAOYSA-N
MW445.48 g/mol
LogP6.75
Rot. Bonds7

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

3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid (PubChem CID 146663402) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid
PubChem CID146663402
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid
SMILESCc1c(CCC(=O)O)[nH]c2ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C25H26F3NO3/c1-15-20-13-18(7-9-23(20)29-22(15)10-11-24(30)31)32-14-16-6-8-19(17-4-2-3-5-17)21(12-16)25(26,27)28/h6-9,12-13,17,29H,2-5,10-11,14H2,1H3,(H,30,31)
InChIKeyOBIAHBIGHIEWPR-UHFFFAOYSA-N
XLogP6.75
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 ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one
CID 170051485
3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
CID 146661528
methyl 3-[5-[[6-cyclopentyl-5-(trifluoromethyl)-3-pyridinyl]methoxy]-3-methyl-1H-indol-2-yl]propanoate
CID 146661163
2-[(3S)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 44624067
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
methyl 3-[3-methyl-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate;3-[3-methyl-5-[[3-methyl-4-(oxolan-3-yl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
CID 163532677
methyl 3-[3-methyl-5-[[3-methyl-4-(oxan-4-yl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 163740782
methyl 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 67250606
3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]imidazo[1,2-a]pyridin-2-yl]propanoic acid
CID 146663400
methyl 3-[5-[(4-cyclopentyloxy-3-methylphenyl)methoxy]-3-methyl-1H-indol-2-yl]propanoate
CID 163965102
ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146661135

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid (CID 146663402) is 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid is Cc1c(CCC(=O)O)[nH]c2ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc12.
What is the InChIKey of 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid?
The InChIKey is OBIAHBIGHIEWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3/c1-15-20-13-18(7-9-23(20)29-22(15)10-11-24(30)31)32-14-16-6-8-19(17-4-2-3-5-17)21(12-16)25(26,27)28/h6-9,12-13,17,29H,2-5,10-11,14H2,1H3,(H,30,31).
What are the key properties of 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid?
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid has a molecular weight of 445.48 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid is sourced from PubChem (CID 146663402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).