3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid

C31H29ClF4N2O5 — CID 142476835

IUPAC3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid
SMILESC=C(C(Nc1cc(OC)cc(OCC2CC(C(=O)O)C2)c1)c1ccc(Cl)cc1)N1CCc2cc(F)c(OC(F)(F)F)cc21
InChIInChI=1S/C31H29ClF4N2O5/c1-17(38-8-7-20-11-26(33)28(15-27(20)38)43-31(34,35)36)29(19-3-5-22(32)6-4-19)37-23-12-24(41-2)14-25(13-23)42-16-18-9-21(10-18)30(39)40/h3-6,11-15,18,21,29,37H,1,7-10,16H2,2H3,(H,39,40)
InChIKeyGLEHNAZWAHKEEI-UHFFFAOYSA-N
MW621.03 g/mol
LogP7.61
Rot. Bonds11

About 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid

3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid (PubChem CID 142476835) has the molecular formula C31H29ClF4N2O5 and a molecular weight of 621.03 g/mol. Its IUPAC name is 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid
PubChem CID142476835
Molecular FormulaC31H29ClF4N2O5
Molecular Weight621.03 g/mol
Exact Mass620.17
IUPAC Name3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid
SMILESC=C(C(Nc1cc(OC)cc(OCC2CC(C(=O)O)C2)c1)c1ccc(Cl)cc1)N1CCc2cc(F)c(OC(F)(F)F)cc21
InChIInChI=1S/C31H29ClF4N2O5/c1-17(38-8-7-20-11-26(33)28(15-27(20)38)43-31(34,35)36)29(19-3-5-22(32)6-4-19)37-23-12-24(41-2)14-25(13-23)42-16-18-9-21(10-18)30(39)40/h3-6,11-15,18,21,29,37H,1,7-10,16H2,2H3,(H,39,40)
InChIKeyGLEHNAZWAHKEEI-UHFFFAOYSA-N
XLogP7.61
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.03
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

methyl 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 142476869
4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 142476960
methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 175762934
methyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 135385498
cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
CID 162370707
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 158135044
3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)
CID 167605935
4-[3-[[1-(4-chlorophenyl)-2-cyclopropylidene-2-[5-methoxy-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 145375615
(3R)-3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutene-1-carboxylic acid
CID 154620363
2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 131964289
cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)indol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
CID 175908822
cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
CID 150144185

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid (CID 142476835) is 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid is C=C(C(Nc1cc(OC)cc(OCC2CC(C(=O)O)C2)c1)c1ccc(Cl)cc1)N1CCc2cc(F)c(OC(F)(F)F)cc21.
What is the InChIKey of 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GLEHNAZWAHKEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF4N2O5/c1-17(38-8-7-20-11-26(33)28(15-27(20)38)43-31(34,35)36)29(19-3-5-22(32)6-4-19)37-23-12-24(41-2)14-25(13-23)42-16-18-9-21(10-18)30(39)40/h3-6,11-15,18,21,29,37H,1,7-10,16H2,2H3,(H,39,40).
What are the key properties of 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid?
3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 621.03 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 142476835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).