lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide

C100H109BrCl3F9LiN7O19 — CID 167680090

About lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide

lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide (PubChem CID 167680090) has the molecular formula C100H109BrCl3F9LiN7O19 and a molecular weight of 2077.19 g/mol. Its IUPAC name is lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide.

Molecular Properties

• Compound Name: lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide
• PubChem CID: 167680090
• Molecular Formula: C100H109BrCl3F9LiN7O19
• Molecular Weight: 2077.19 g/mol
• Exact Mass: 2073.60
• IUPAC Name: lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;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)N2CCc3cc(OC)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC)c1.COc1cc(NC(C(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1.COc1cc2c(cc1C(F)(F)F)N(C(=O)C(Br)c1ccc(Cl)cc1)CC2.[Li+].[OH-]
• InChI: InChI=1S/C31H30ClF3N2O6.C30H28ClF3N2O6.C18H14BrClF3NO2.C13H17NO4.C8H19N.Li.H2O/c1-40-22-12-21(13-23(14-22)43-16-19-10-24(19)30(39)42-3)36-28(17-4-6-20(32)7-5-17)29(38)37-9-8-18-11-27(41-2)25(15-26(18)37)31(33,34)35;1-40-21-11-20(12-22(13-21)42-15-18-9-23(18)29(38)39)35-27(16-3-5-19(31)6-4-16)28(37)36-8-7-17-10-26(41-2)24(14-25(17)36)30(32,33)34;1-26-15-8-11-6-7-24(14(11)9-13(15)18(21,22)23)17(25)16(19)10-2-4-12(20)5-3-10;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;;/h4-7,11-15,19,24,28,36H,8-10,16H2,1-3H3;3-6,10-14,18,23,27,35H,7-9,15H2,1-2H3,(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/q;;;;;+1;/p-1/t19-,24+,28?;18-,23+,27?;;8-,12+;;;/m11.1.../s1
• InChIKey: VKDWREDVNKAJPU-VHKYRAAZSA-M
• XLogP: 18.33
• 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	2077.19
LogP ≤ 5	18.33
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-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide?

The IUPAC name of lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide (CID 167680090) is lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide.

What is the SMILES notation for lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide?

The canonical SMILES for lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;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)N2CCc3cc(OC)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC)c1.COc1cc(NC(C(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1.COc1cc2c(cc1C(F)(F)F)N(C(=O)C(Br)c1ccc(Cl)cc1)CC2.[Li+].[OH-].

What is the InChIKey of lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide?

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

What are the key properties of lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide?

lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide has a molecular weight of 2077.19 g/mol, XLogP of 18.33, 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-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]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-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide is sourced from PubChem (CID 167680090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).