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

C32H32ClF3N2O6 — CID 145375615

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

4-[3-[[1-(4-chlorophenyl)-2-cyclopropylidene-2-[5-methoxy-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid (PubChem CID 145375615) has the molecular formula C32H32ClF3N2O6 and a molecular weight of 633.06 g/mol. Its IUPAC name is 4-[3-[[1-(4-chlorophenyl)-2-cyclopropylidene-2-[5-methoxy-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[1-(4-chlorophenyl)-2-cyclopropylidene-2-[5-methoxy-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
• PubChem CID: 145375615
• Molecular Formula: C32H32ClF3N2O6
• Molecular Weight: 633.06 g/mol
• Exact Mass: 632.19
• IUPAC Name: 4-[3-[[1-(4-chlorophenyl)-2-cyclopropylidene-2-[5-methoxy-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
• SMILES: COc1cc(NC(C(=C2CC2)N2CCc3cc(OC)c(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1
• InChI: InChI=1S/C32H32ClF3N2O6/c1-41-24-15-23(16-25(17-24)43-13-3-4-29(39)40)37-30(19-7-9-22(33)10-8-19)31(20-5-6-20)38-12-11-21-14-27(42-2)28(18-26(21)38)44-32(34,35)36/h7-10,14-18,30,37H,3-6,11-13H2,1-2H3,(H,39,40)
• InChIKey: OWBZHAHFNGXZHP-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.06
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-cyclopropylidene-2-[5-methoxy-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid?

The IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-cyclopropylidene-2-[5-methoxy-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid (CID 145375615) is 4-[3-[[1-(4-chlorophenyl)-2-cyclopropylidene-2-[5-methoxy-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid.

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

The canonical SMILES for 4-[3-[[1-(4-chlorophenyl)-2-cyclopropylidene-2-[5-methoxy-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid is COc1cc(NC(C(=C2CC2)N2CCc3cc(OC)c(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1.

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

The InChIKey is OWBZHAHFNGXZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N2O6/c1-41-24-15-23(16-25(17-24)43-13-3-4-29(39)40)37-30(19-7-9-22(33)10-8-19)31(20-5-6-20)38-12-11-21-14-27(42-2)28(18-26(21)38)44-32(34,35)36/h7-10,14-18,30,37H,3-6,11-13H2,1-2H3,(H,39,40).

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

4-[3-[[1-(4-chlorophenyl)-2-cyclopropylidene-2-[5-methoxy-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid has a molecular weight of 633.06 g/mol, XLogP of 7.76, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-(4-chlorophenyl)-2-cyclopropylidene-2-[5-methoxy-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 145375615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).