3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid

C136H137Cl5F12N14O13 — CID 159990298

About 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid

3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid (PubChem CID 159990298) has the molecular formula C136H137Cl5F12N14O13 and a molecular weight of 2580.92 g/mol. Its IUPAC name is 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid
• PubChem CID: 159990298
• Molecular Formula: C136H137Cl5F12N14O13
• Molecular Weight: 2580.92 g/mol
• Exact Mass: 2576.87
• IUPAC Name: 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid
• SMILES: Cc1cc(OCCCc2c(C(F)(F)F)n(CC(=O)N3CCN(CC(=O)O)CC3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(F)(F)F)n(Cc3ccc(C(=O)O)cc3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(F)(F)F)n(Cc3cccc(C(=O)O)c3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(F)(F)F)n(Cc3cccc(C(=O)O)c3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C34H32Cl2F3N3O3.C34H39ClF3N5O4.2C34H33ClF3N3O3/c1-18-14-24(15-19(2)30(18)36)45-13-7-10-26-25-11-12-27(35)29(28-20(3)40-41(5)21(28)4)31(25)42(32(26)34(37,38)39)17-22-8-6-9-23(16-22)33(43)44;1-20-16-24(17-21(2)31(20)35)47-15-7-10-26-25-8-6-9-27(30-22(3)39-40(5)23(30)4)32(25)43(33(26)34(36,37)38)18-28(44)42-13-11-41(12-14-42)19-29(45)46;1-19-15-25(16-20(2)30(19)35)44-14-8-13-27-26-11-7-12-28(29-21(3)39-40(5)22(29)4)31(26)41(32(27)34(36,37)38)18-23-9-6-10-24(17-23)33(42)43;1-19-16-25(17-20(2)30(19)35)44-15-7-10-27-26-8-6-9-28(29-21(3)39-40(5)22(29)4)31(26)41(32(27)34(36,37)38)18-23-11-13-24(14-12-23)33(42)43/h6,8-9,11-12,14-16H,7,10,13,17H2,1-5H3,(H,43,44);6,8-9,16-17H,7,10-15,18-19H2,1-5H3,(H,45,46);6-7,9-12,15-17H,8,13-14,18H2,1-5H3,(H,42,43);6,8-9,11-14,16-17H,7,10,15,18H2,1-5H3,(H,42,43)
• InChIKey: OGWCWWOAZNFGII-UHFFFAOYSA-N
• XLogP: 32.96
• TPSA: 300.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2580.92
LogP ≤ 5	32.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid?

The IUPAC name of 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid (CID 159990298) is 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid is Cc1cc(OCCCc2c(C(F)(F)F)n(CC(=O)N3CCN(CC(=O)O)CC3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(F)(F)F)n(Cc3ccc(C(=O)O)cc3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(F)(F)F)n(Cc3cccc(C(=O)O)c3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(F)(F)F)n(Cc3cccc(C(=O)O)c3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid?

The InChIKey is OGWCWWOAZNFGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2F3N3O3.C34H39ClF3N5O4.2C34H33ClF3N3O3/c1-18-14-24(15-19(2)30(18)36)45-13-7-10-26-25-11-12-27(35)29(28-20(3)40-41(5)21(28)4)31(25)42(32(26)34(37,38)39)17-22-8-6-9-23(16-22)33(43)44;1-20-16-24(17-21(2)31(20)35)47-15-7-10-26-25-8-6-9-27(30-22(3)39-40(5)23(30)4)32(25)43(33(26)34(36,37)38)18-28(44)42-13-11-41(12-14-42)19-29(45)46;1-19-15-25(16-20(2)30(19)35)44-14-8-13-27-26-11-7-12-28(29-21(3)39-40(5)22(29)4)31(26)41(32(27)34(36,37)38)18-23-9-6-10-24(17-23)33(42)43;1-19-16-25(17-20(2)30(19)35)44-15-7-10-27-26-8-6-9-28(29-21(3)39-40(5)22(29)4)31(26)41(32(27)34(36,37)38)18-23-11-13-24(14-12-23)33(42)43/h6,8-9,11-12,14-16H,7,10,13,17H2,1-5H3,(H,43,44);6,8-9,16-17H,7,10-15,18-19H2,1-5H3,(H,45,46);6-7,9-12,15-17H,8,13-14,18H2,1-5H3,(H,42,43);6,8-9,11-14,16-17H,7,10,15,18H2,1-5H3,(H,42,43).

What are the key properties of 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid?

3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid has a molecular weight of 2580.92 g/mol, XLogP of 32.96, 37 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;2-[4-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]acetyl]piperazin-1-yl]acetic acid;3-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid;4-[[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 159990298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).