6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid

C90H94Cl4F3N9O9 — CID 161404948

About 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid

6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid (PubChem CID 161404948) has the molecular formula C90H94Cl4F3N9O9 and a molecular weight of 1644.60 g/mol. Its IUPAC name is 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid
• PubChem CID: 161404948
• Molecular Formula: C90H94Cl4F3N9O9
• Molecular Weight: 1644.60 g/mol
• Exact Mass: 1641.59
• IUPAC Name: 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid
• SMILES: Cc1cc(OCCCc2c(C(F)(F)F)n(CCC(=O)O)c3ccccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C)n(CCC(=O)O)c3c(-c4c(C)nn(Cc5cccnc5)c4C)cccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C)n(Cc3ccc(C(=O)O)cn3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C34H37ClN4O3.C33H34Cl2N4O3.C23H23ClF3NO3/c1-21-17-27(18-22(2)33(21)35)42-16-8-12-28-24(4)38(15-13-31(40)41)34-29(28)10-6-11-30(34)32-23(3)37-39(25(32)5)20-26-9-7-14-36-19-26;1-18-14-25(15-19(2)31(18)35)42-13-7-8-26-21(4)39(17-24-10-9-23(16-36-24)33(40)41)32-27(26)11-12-28(34)30(32)29-20(3)37-38(6)22(29)5;1-14-12-16(13-15(2)21(14)24)31-11-5-7-18-17-6-3-4-8-19(17)28(10-9-20(29)30)22(18)23(25,26)27/h6-7,9-11,14,17-19H,8,12-13,15-16,20H2,1-5H3,(H,40,41);9-12,14-16H,7-8,13,17H2,1-6H3,(H,40,41);3-4,6,8,12-13H,5,7,9-11H2,1-2H3,(H,29,30)
• InChIKey: VUSJBIFNIPKXKY-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 215.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.60
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid?

The IUPAC name of 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid (CID 161404948) is 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid.

What is the SMILES notation for 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid?

The canonical SMILES for 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid is Cc1cc(OCCCc2c(C(F)(F)F)n(CCC(=O)O)c3ccccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C)n(CCC(=O)O)c3c(-c4c(C)nn(Cc5cccnc5)c4C)cccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C)n(Cc3ccc(C(=O)O)cn3)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid?

The InChIKey is VUSJBIFNIPKXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O3.C33H34Cl2N4O3.C23H23ClF3NO3/c1-21-17-27(18-22(2)33(21)35)42-16-8-12-28-24(4)38(15-13-31(40)41)34-29(28)10-6-11-30(34)32-23(3)37-39(25(32)5)20-26-9-7-14-36-19-26;1-18-14-25(15-19(2)31(18)35)42-13-7-8-26-21(4)39(17-24-10-9-23(16-36-24)33(40)41)32-27(26)11-12-28(34)30(32)29-20(3)37-38(6)22(29)5;1-14-12-16(13-15(2)21(14)24)31-11-5-7-18-17-6-3-4-8-19(17)28(10-9-20(29)30)22(18)23(25,26)27/h6-7,9-11,14,17-19H,8,12-13,15-16,20H2,1-5H3,(H,40,41);9-12,14-16H,7-8,13,17H2,1-6H3,(H,40,41);3-4,6,8,12-13H,5,7,9-11H2,1-2H3,(H,29,30).

What are the key properties of 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid?

6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid has a molecular weight of 1644.60 g/mol, XLogP of 22.09, 28 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]methyl]pyridine-3-carboxylic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2-methylindol-1-yl]propanoic acid;3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(trifluoromethyl)indol-1-yl]propanoic acid is sourced from PubChem (CID 161404948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).