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

C82H92ClF11N10O16 — CID 160630596

IUPAC2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)[nH]c2ccc(OC)c(C(F)(F)F)c12.COC(=O)Cc1c(CN(C)C)[nH]c2ccc(OC)c(F)c12.COc1ccc2[nH]c(CN(C)C)c(CC(=O)O)c2c1C(F)(F)F.COc1ccc2[nH]c(CN(C)C)c(CC(=O)O)c2c1F.COc1ccc2c(c(CC(=O)O)c(CN(C)C)n2C(=O)c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C22H20ClF3N2O4.C16H19F3N2O3.C15H17F3N2O3.C15H19FN2O3.C14H17FN2O3/c1-27(2)11-16-14(10-18(29)30)19-15(8-9-17(32-3)20(19)22(24,25)26)28(16)21(31)12-4-6-13(23)7-5-12;1-21(2)8-11-9(7-13(22)24-4)14-10(20-11)5-6-12(23-3)15(14)16(17,18)19;1-20(2)7-10-8(6-12(21)22)13-9(19-10)4-5-11(23-3)14(13)15(16,17)18;1-18(2)8-11-9(7-13(19)21-4)14-10(17-11)5-6-12(20-3)15(14)16;1-17(2)7-10-8(6-12(18)19)13-9(16-10)4-5-11(20-3)14(13)15/h4-9H,10-11H2,1-3H3,(H,29,30);5-6,20H,7-8H2,1-4H3;4-5,19H,6-7H2,1-3H3,(H,21,22);5-6,17H,7-8H2,1-4H3;4-5,16H,6-7H2,1-3H3,(H,18,19)
InChIKeyRHWJIUSOTCEISQ-UHFFFAOYSA-N
MW1718.12 g/mol
LogP14.65
Rot. Bonds26

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

2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate (PubChem CID 160630596) has the molecular formula C82H92ClF11N10O16 and a molecular weight of 1718.12 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate
PubChem CID160630596
Molecular FormulaC82H92ClF11N10O16
Molecular Weight1718.12 g/mol
Exact Mass1716.62
IUPAC Name2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(CN(C)C)[nH]c2ccc(OC)c(C(F)(F)F)c12.COC(=O)Cc1c(CN(C)C)[nH]c2ccc(OC)c(F)c12.COc1ccc2[nH]c(CN(C)C)c(CC(=O)O)c2c1C(F)(F)F.COc1ccc2[nH]c(CN(C)C)c(CC(=O)O)c2c1F.COc1ccc2c(c(CC(=O)O)c(CN(C)C)n2C(=O)c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C22H20ClF3N2O4.C16H19F3N2O3.C15H17F3N2O3.C15H19FN2O3.C14H17FN2O3/c1-27(2)11-16-14(10-18(29)30)19-15(8-9-17(32-3)20(19)22(24,25)26)28(16)21(31)12-4-6-13(23)7-5-12;1-21(2)8-11-9(7-13(22)24-4)14-10(20-11)5-6-12(23-3)15(14)16(17,18)19;1-20(2)7-10-8(6-12(21)22)13-9(19-10)4-5-11(23-3)14(13)15(16,17)18;1-18(2)8-11-9(7-13(19)21-4)14-10(17-11)5-6-12(20-3)15(14)16;1-17(2)7-10-8(6-12(18)19)13-9(16-10)4-5-11(20-3)14(13)15/h4-9H,10-11H2,1-3H3,(H,29,30);5-6,20H,7-8H2,1-4H3;4-5,19H,6-7H2,1-3H3,(H,21,22);5-6,17H,7-8H2,1-4H3;4-5,16H,6-7H2,1-3H3,(H,18,19)
InChIKeyRHWJIUSOTCEISQ-UHFFFAOYSA-N
XLogP14.65
TPSA312.01 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001718.12
LogP ≤ 514.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

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

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Related Compounds

Cupric(indomethacinate)4complex
CID 11979746
N-[(1S)-2-[2-[(Z)-(1-benzyl-6-fluoro-2-oxoindol-3-ylidene)-(5-methoxy-1H-indol-2-yl)methyl]-4-methoxyanilino]-1-(4-chlorophenyl)-2-oxoethyl]benzamide
CID 166445792
alpha-Indomethacin
CID 139120178
2-[1-(4-Chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid
CID 46214450
3-Carbamoyl-2,3,4,5,6,7-hexakis[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-5-(ethylcarbamoyl)-4-(methylcarbamoyl)-8-oxo-8-(propan-2-ylamino)-6-(propylcarbamoyl)octanoic acid
CID 87855011
2-[1-[2-Amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 87892768
2-[1-[2-Amino-1-[1-(3-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(3-chlorobenzoyl)-5-[2-[1-(3-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(3-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 87897726
2-[1-[2-Amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 87898279
2-[1-(4-Chlorobenzoyl)-1-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-[[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxo-2-(propylamino)ethyl]-methylamino]-2-oxoethyl]-[1-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 87898332
[1-[2-Amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 87898541
2-[1-[2-Amino-1-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 87898563
3-[N-[4-[(2-aminophenyl)carbamoyl]phenyl]-C-methylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxylic acid;N-(2-aminophenyl)-4-[1-(2-hydroxy-1H-indol-3-yl)ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethyl)-1H-indol-3-yl]ethylideneamino]benzamide;methyl 2-hydroxy-3-[C-methyl-N-[4-(methylcarbamoyl)phenyl]carbonimidoyl]-1H-indole-5-carboxylate
CID 137045493

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate (CID 160630596) is 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate is COC(=O)Cc1c(CN(C)C)[nH]c2ccc(OC)c(C(F)(F)F)c12.COC(=O)Cc1c(CN(C)C)[nH]c2ccc(OC)c(F)c12.COc1ccc2[nH]c(CN(C)C)c(CC(=O)O)c2c1C(F)(F)F.COc1ccc2[nH]c(CN(C)C)c(CC(=O)O)c2c1F.COc1ccc2c(c(CC(=O)O)c(CN(C)C)n2C(=O)c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate?
The InChIKey is RHWJIUSOTCEISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4.C16H19F3N2O3.C15H17F3N2O3.C15H19FN2O3.C14H17FN2O3/c1-27(2)11-16-14(10-18(29)30)19-15(8-9-17(32-3)20(19)22(24,25)26)28(16)21(31)12-4-6-13(23)7-5-12;1-21(2)8-11-9(7-13(22)24-4)14-10(20-11)5-6-12(23-3)15(14)16(17,18)19;1-20(2)7-10-8(6-12(21)22)13-9(19-10)4-5-11(23-3)14(13)15(16,17)18;1-18(2)8-11-9(7-13(19)21-4)14-10(17-11)5-6-12(20-3)15(14)16;1-17(2)7-10-8(6-12(18)19)13-9(16-10)4-5-11(20-3)14(13)15/h4-9H,10-11H2,1-3H3,(H,29,30);5-6,20H,7-8H2,1-4H3;4-5,19H,6-7H2,1-3H3,(H,21,22);5-6,17H,7-8H2,1-4H3;4-5,16H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate?
2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate has a molecular weight of 1718.12 g/mol, XLogP of 14.65, 26 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetic acid;2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetic acid;methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate;methyl 2-[2-[(dimethylamino)methyl]-5-methoxy-4-(trifluoromethyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 160630596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).