5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid

C23H22F3NO3 — CID 169450382

IUPAC5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc2[nH]1
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)19-10-14(6-8-18(19)15-4-2-1-3-5-15)13-30-17-7-9-20-16(11-17)12-21(27-20)22(28)29/h6-12,15,27H,1-5,13H2,(H,28,29)
InChIKeyQFVAQJVBLPDSCU-UHFFFAOYSA-N
MW417.43 g/mol
LogP6.51
Rot. Bonds5

About 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid

5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid (PubChem CID 169450382) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid
PubChem CID169450382
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc2[nH]1
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)19-10-14(6-8-18(19)15-4-2-1-3-5-15)13-30-17-7-9-20-16(11-17)12-21(27-20)22(28)29/h6-12,15,27H,1-5,13H2,(H,28,29)
InChIKeyQFVAQJVBLPDSCU-UHFFFAOYSA-N
XLogP6.51
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
CID 146661528
methyl 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146663432
2-[(3S)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 44624067
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid
CID 146663402
4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]butan-2-one
CID 170051485
2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 67250435
methyl 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 67250606
tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020467
2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate
CID 170313430
ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
CID 146661135
2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4,4a,9-tetrahydro-2H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 66854511
[4-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2-propan-2-ylphenyl]methanol
CID 146669389

Frequently Asked Questions

What is the IUPAC name of 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid (CID 169450382) is 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc2[nH]1.
What is the InChIKey of 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid?
The InChIKey is QFVAQJVBLPDSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c24-23(25,26)19-10-14(6-8-18(19)15-4-2-1-3-5-15)13-30-17-7-9-20-16(11-17)12-21(27-20)22(28)29/h6-12,15,27H,1-5,13H2,(H,28,29).
What are the key properties of 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid?
5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid has a molecular weight of 417.43 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 169450382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).