2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate

C88H85Cl4F7N8O16 — CID 161100939

IUPAC2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)c(C(F)(F)F)c12.COC(=O)Cc1c(CN(C)C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12.COc1cc2c(CC(=O)O)c(CN(C)C)n(C(=O)c3ccc(Cl)cc3)c2cc1C(F)(F)F.COc1cc2c(CC(=O)O)c(CN(C)C)n(C(=O)c3ccc(Cl)cc3)c2cc1F
InChIInChI=1S/C23H22ClF3N2O4.C22H20ClF3N2O4.C22H23ClN2O4.C21H20ClFN2O4/c1-28(2)12-17-15(11-19(30)33-4)20-16(9-10-18(32-3)21(20)23(25,26)27)29(17)22(31)13-5-7-14(24)8-6-13;1-27(2)11-18-15(9-20(29)30)14-8-19(32-3)16(22(24,25)26)10-17(14)28(18)21(31)12-4-6-13(23)7-5-12;1-24(2)13-20-18(12-21(26)29-4)17-11-16(28-3)9-10-19(17)25(20)22(27)14-5-7-15(23)8-6-14;1-24(2)11-18-15(9-20(26)27)14-8-19(29-3)16(23)10-17(14)25(18)21(28)12-4-6-13(22)7-5-12/h5-10H,11-12H2,1-4H3;4-8,10H,9,11H2,1-3H3,(H,29,30);5-11H,12-13H2,1-4H3;4-8,10H,9,11H2,1-3H3,(H,26,27)
InChIKeyUIKJGSAOGYVACX-UHFFFAOYSA-N
MW1785.49 g/mol
LogP17.08
Rot. Bonds24

About 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate

2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate (PubChem CID 161100939) has the molecular formula C88H85Cl4F7N8O16 and a molecular weight of 1785.49 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate
PubChem CID161100939
Molecular FormulaC88H85Cl4F7N8O16
Molecular Weight1785.49 g/mol
Exact Mass1782.47
IUPAC Name2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)c(C(F)(F)F)c12.COC(=O)Cc1c(CN(C)C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12.COc1cc2c(CC(=O)O)c(CN(C)C)n(C(=O)c3ccc(Cl)cc3)c2cc1C(F)(F)F.COc1cc2c(CC(=O)O)c(CN(C)C)n(C(=O)c3ccc(Cl)cc3)c2cc1F
InChIInChI=1S/C23H22ClF3N2O4.C22H20ClF3N2O4.C22H23ClN2O4.C21H20ClFN2O4/c1-28(2)12-17-15(11-19(30)33-4)20-16(9-10-18(32-3)21(20)23(25,26)27)29(17)22(31)13-5-7-14(24)8-6-13;1-27(2)11-18-15(9-20(29)30)14-8-19(32-3)16(22(24,25)26)10-17(14)28(18)21(31)12-4-6-13(23)7-5-12;1-24(2)13-20-18(12-21(26)29-4)17-11-16(28-3)9-10-19(17)25(20)22(27)14-5-7-15(23)8-6-14;1-24(2)11-18-15(9-20(26)27)14-8-19(29-3)16(23)10-17(14)25(18)21(28)12-4-6-13(22)7-5-12/h5-10H,11-12H2,1-4H3;4-8,10H,9,11H2,1-3H3,(H,29,30);5-11H,12-13H2,1-4H3;4-8,10H,9,11H2,1-3H3,(H,26,27)
InChIKeyUIKJGSAOGYVACX-UHFFFAOYSA-N
XLogP17.08
TPSA265.08 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.49
LogP ≤ 517.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate with MolForge

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Related Compounds

1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 1,4-piperazinediyldi-2,1-ethanediyl ester, (Z)-2-butenedioate (1:2)
CID 6449380
Cupric(indomethacinate)4complex
CID 11979746
2,3-Bis[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy]propyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 16160784
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[[4-[[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]methyl]phenyl]methyl]acetamide
CID 70695437
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
CID 46216291
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone
CID 164666026
alpha-Indomethacin
CID 139120178
2-[4-[2-[2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 3077870
2-[1-(4-Chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid
CID 46214287
Methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetate
CID 46214447
2-[1-(4-Chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid
CID 46214448
Methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate
CID 46214449

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate (CID 161100939) is 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate is COC(=O)Cc1c(CN(C)C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)c(C(F)(F)F)c12.COC(=O)Cc1c(CN(C)C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12.COc1cc2c(CC(=O)O)c(CN(C)C)n(C(=O)c3ccc(Cl)cc3)c2cc1C(F)(F)F.COc1cc2c(CC(=O)O)c(CN(C)C)n(C(=O)c3ccc(Cl)cc3)c2cc1F.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate?
The InChIKey is UIKJGSAOGYVACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4.C22H20ClF3N2O4.C22H23ClN2O4.C21H20ClFN2O4/c1-28(2)12-17-15(11-19(30)33-4)20-16(9-10-18(32-3)21(20)23(25,26)27)29(17)22(31)13-5-7-14(24)8-6-13;1-27(2)11-18-15(9-20(29)30)14-8-19(32-3)16(22(24,25)26)10-17(14)28(18)21(31)12-4-6-13(23)7-5-12;1-24(2)13-20-18(12-21(26)29-4)17-11-16(28-3)9-10-19(17)25(20)22(27)14-5-7-15(23)8-6-14;1-24(2)11-18-15(9-20(26)27)14-8-19(29-3)16(23)10-17(14)25(18)21(28)12-4-6-13(22)7-5-12/h5-10H,11-12H2,1-4H3;4-8,10H,9,11H2,1-3H3,(H,29,30);5-11H,12-13H2,1-4H3;4-8,10H,9,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate?
2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate has a molecular weight of 1785.49 g/mol, XLogP of 17.08, 24 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-6-fluoro-5-methoxyindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)indol-3-yl]acetic acid;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxyindol-3-yl]acetate;methyl 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetate is sourced from PubChem (CID 161100939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).