4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid

C29H28ClF3N2O6 — CID 142476979

About 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid

4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid (PubChem CID 142476979) has the molecular formula C29H28ClF3N2O6 and a molecular weight of 593.00 g/mol. Its IUPAC name is 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
• PubChem CID: 142476979
• Molecular Formula: C29H28ClF3N2O6
• Molecular Weight: 593.00 g/mol
• Exact Mass: 592.16
• IUPAC Name: 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
• SMILES: COc1cc(NC(C(=O)N2CCc3c(C)cc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1
• InChI: InChI=1S/C29H28ClF3N2O6/c1-17-12-23(41-29(31,32)33)16-25-24(17)9-10-35(25)28(38)27(18-5-7-19(30)8-6-18)34-20-13-21(39-2)15-22(14-20)40-11-3-4-26(36)37/h5-8,12-16,27,34H,3-4,9-11H2,1-2H3,(H,36,37)
• InChIKey: BVLFAKHRLBDQNT-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.00
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?

The IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid (CID 142476979) is 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?

The canonical SMILES for 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid is COc1cc(NC(C(=O)N2CCc3c(C)cc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1.

What is the InChIKey of 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?

The InChIKey is BVLFAKHRLBDQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N2O6/c1-17-12-23(41-29(31,32)33)16-25-24(17)9-10-35(25)28(38)27(18-5-7-19(30)8-6-18)34-20-13-21(39-2)15-22(14-20)40-11-3-4-26(36)37/h5-8,12-16,27,34H,3-4,9-11H2,1-2H3,(H,36,37).

What are the key properties of 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?

4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid has a molecular weight of 593.00 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 142476979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).