lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide

C100H113BrCl3F9LiN7O19 — CID 167593981

About lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide

lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide (PubChem CID 167593981) has the molecular formula C100H113BrCl3F9LiN7O19 and a molecular weight of 2081.22 g/mol. Its IUPAC name is lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide.

Molecular Properties

• Compound Name: lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide
• PubChem CID: 167593981
• Molecular Formula: C100H113BrCl3F9LiN7O19
• Molecular Weight: 2081.22 g/mol
• Exact Mass: 2077.64
• IUPAC Name: lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide
• SMILES: CCN(C(C)C)C(C)C.COC(=O)[C@H]1C[C@@H]1COc1cc(N)cc(OC)c1.COC(=O)[C@H]1C[C@@H]1COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2C)cc(OC)c1.COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2C)cc(OC[C@H]2C[C@@H]2C(=O)O)c1.Cc1cc(Cl)ccc1C(Br)C(=O)N1CCc2ccc(OC(F)(F)F)cc21.[H][H].[H][H].[Li+].[OH-]
• InChI: InChI=1S/C31H30ClF3N2O6.C30H28ClF3N2O6.C18H14BrClF3NO2.C13H17NO4.C8H19N.Li.H2O.2H2/c1-17-10-20(32)5-7-25(17)28(29(38)37-9-8-18-4-6-22(15-27(18)37)43-31(33,34)35)36-21-12-23(40-2)14-24(13-21)42-16-19-11-26(19)30(39)41-3;1-16-9-19(31)4-6-24(16)27(28(37)36-8-7-17-3-5-21(14-26(17)36)42-30(32,33)34)35-20-11-22(40-2)13-23(12-20)41-15-18-10-25(18)29(38)39;1-10-8-12(20)3-5-14(10)16(19)17(25)24-7-6-11-2-4-13(9-15(11)24)26-18(21,22)23;1-16-10-4-9(14)5-11(6-10)18-7-8-3-12(8)13(15)17-2;1-6-9(7(2)3)8(4)5;;;;/h4-7,10,12-15,19,26,28,36H,8-9,11,16H2,1-3H3;3-6,9,11-14,18,25,27,35H,7-8,10,15H2,1-2H3,(H,38,39);2-5,8-9,16H,6-7H2,1H3;4-6,8,12H,3,7,14H2,1-2H3;7-8H,6H2,1-5H3;;1H2;2*1H/q;;;;;+1;;;/p-1/t19-,26+,28?;18-,25+,27?;;8-,12+;;;;;/m11.1...../s1
• InChIKey: IUMXXZLFKGPFOO-VDHUPPTDSA-M
• XLogP: 19.37
• TPSA: 317.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2081.22
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide?

The IUPAC name of lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide (CID 167593981) is lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide.

What is the SMILES notation for lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide?

The canonical SMILES for lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide is CCN(C(C)C)C(C)C.COC(=O)[C@H]1C[C@@H]1COc1cc(N)cc(OC)c1.COC(=O)[C@H]1C[C@@H]1COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2C)cc(OC)c1.COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2C)cc(OC[C@H]2C[C@@H]2C(=O)O)c1.Cc1cc(Cl)ccc1C(Br)C(=O)N1CCc2ccc(OC(F)(F)F)cc21.[H][H].[H][H].[Li+].[OH-].

What is the InChIKey of lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide?

The InChIKey is IUMXXZLFKGPFOO-VDHUPPTDSA-M. The full InChI is InChI=1S/C31H30ClF3N2O6.C30H28ClF3N2O6.C18H14BrClF3NO2.C13H17NO4.C8H19N.Li.H2O.2H2/c1-17-10-20(32)5-7-25(17)28(29(38)37-9-8-18-4-6-22(15-27(18)37)43-31(33,34)35)36-21-12-23(40-2)14-24(13-21)42-16-19-11-26(19)30(39)41-3;1-16-9-19(31)4-6-24(16)27(28(37)36-8-7-17-3-5-21(14-26(17)36)42-30(32,33)34)35-20-11-22(40-2)13-23(12-20)41-15-18-10-25(18)29(38)39;1-10-8-12(20)3-5-14(10)16(19)17(25)24-7-6-11-2-4-13(9-15(11)24)26-18(21,22)23;1-16-10-4-9(14)5-11(6-10)18-7-8-3-12(8)13(15)17-2;1-6-9(7(2)3)8(4)5;;;;/h4-7,10,12-15,19,26,28,36H,8-9,11,16H2,1-3H3;3-6,9,11-14,18,25,27,35H,7-8,10,15H2,1-2H3,(H,38,39);2-5,8-9,16H,6-7H2,1H3;4-6,8,12H,3,7,14H2,1-2H3;7-8H,6H2,1-5H3;;1H2;2*1H/q;;;;;+1;;;/p-1/t19-,26+,28?;18-,25+,27?;;8-,12+;;;;;/m11.1...../s1.

What are the key properties of lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide?

lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide has a molecular weight of 2081.22 g/mol, XLogP of 19.37, 31 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-bromo-2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;molecular hydrogen;hydroxide is sourced from PubChem (CID 167593981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).