4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen

C30H32ClF3N2O5 — CID 167555586

IUPAC4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen
SMILESCOc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCC(C)C(=O)O)c1.[H][H]
InChIInChI=1S/C30H30ClF3N2O5.H2/c1-17(29(38)39)9-11-41-24-14-22(13-23(15-24)40-3)35-27(19-4-6-21(31)7-5-19)28(37)36-10-8-20-12-18(2)25(16-26(20)36)30(32,33)34;/h4-7,12-17,27,35H,8-11H2,1-3H3,(H,38,39);1H
InChIKeyCYVXUIJHRYFFMT-UHFFFAOYSA-N
MW593.04 g/mol
LogP7.15
Rot. Bonds10

About 4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen

4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen (PubChem CID 167555586) has the molecular formula C30H32ClF3N2O5 and a molecular weight of 593.04 g/mol. Its IUPAC name is 4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen.

Molecular Properties

Compound Name4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen
PubChem CID167555586
Molecular FormulaC30H32ClF3N2O5
Molecular Weight593.04 g/mol
Exact Mass592.20
IUPAC Name4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen
SMILESCOc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCC(C)C(=O)O)c1.[H][H]
InChIInChI=1S/C30H30ClF3N2O5.H2/c1-17(29(38)39)9-11-41-24-14-22(13-23(15-24)40-3)35-27(19-4-6-21(31)7-5-19)28(37)36-10-8-20-12-18(2)25(16-26(20)36)30(32,33)34;/h4-7,12-17,27,35H,8-11H2,1-3H3,(H,38,39);1H
InChIKeyCYVXUIJHRYFFMT-UHFFFAOYSA-N
XLogP7.15
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen with MolForge

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Related Compounds

4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2,2-dimethylbutanoic acid;bis(4-[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid);5-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-3,3-dimethylpentan-2-one;bis(4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid);methane
CID 167564459
2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 131964289
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 158135044
2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 157262535
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
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 131964279
4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 142477010
4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 142476960
4-[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 172872934
4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 142476979
(2R)-2-(4-chloro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 175715816
(2R)-2-(4-chloro-2-fluorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 175715763

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen?
The IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen (CID 167555586) is 4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen.
What is the SMILES notation for 4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen?
The canonical SMILES for 4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen is COc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCC(C)C(=O)O)c1.[H][H].
What is the InChIKey of 4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen?
The InChIKey is CYVXUIJHRYFFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N2O5.H2/c1-17(29(38)39)9-11-41-24-14-22(13-23(15-24)40-3)35-27(19-4-6-21(31)7-5-19)28(37)36-10-8-20-12-18(2)25(16-26(20)36)30(32,33)34;/h4-7,12-17,27,35H,8-11H2,1-3H3,(H,38,39);1H.
What are the key properties of 4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen?
4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen has a molecular weight of 593.04 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen is sourced from PubChem (CID 167555586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).