3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid

C28H33F3N2O4 — CID 58020706

IUPAC3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C28H33F3N2O4/c1-32(13-12-27(35)36)17-26(34)33-14-11-21-16-22(8-10-25(21)33)37-18-19-7-9-23(20-5-3-2-4-6-20)24(15-19)28(29,30)31/h7-10,15-16,20H,2-6,11-14,17-18H2,1H3,(H,35,36)
InChIKeyLRIGKZKTXLJRTN-UHFFFAOYSA-N
MW518.58 g/mol
LogP5.63
Rot. Bonds9

About 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid

3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 58020706) has the molecular formula C28H33F3N2O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
PubChem CID58020706
Molecular FormulaC28H33F3N2O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Name3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C28H33F3N2O4/c1-32(13-12-27(35)36)17-26(34)33-14-11-21-16-22(8-10-25(21)33)37-18-19-7-9-23(20-5-3-2-4-6-20)24(15-19)28(29,30)31/h7-10,15-16,20H,2-6,11-14,17-18H2,1H3,(H,35,36)
InChIKeyLRIGKZKTXLJRTN-UHFFFAOYSA-N
XLogP5.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid with MolForge

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Related Compounds

3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 159427868
tert-butyl 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020467
(3R)-4-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 58020541
3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
CID 89209048
3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
CID 42613051
ethyl 3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;3-[[2-[5-[[4-ethyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 157444674
3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal
CID 143575451
1-[2-oxo-2-[5-[[4-propan-2-yl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-2-carboxylic acid
CID 68834338
methoxyethane;3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanal
CID 143575450
tert-butyl 3-[[2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 58020707
methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 140545438
3-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoic acid
CID 146661528

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid (CID 58020706) is 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc21.
What is the InChIKey of 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is LRIGKZKTXLJRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O4/c1-32(13-12-27(35)36)17-26(34)33-14-11-21-16-22(8-10-25(21)33)37-18-19-7-9-23(20-5-3-2-4-6-20)24(15-19)28(29,30)31/h7-10,15-16,20H,2-6,11-14,17-18H2,1H3,(H,35,36).
What are the key properties of 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 518.58 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 58020706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).