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

C30H30ClF3N2O5 — CID 159818561

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

5-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]pentan-2-one (PubChem CID 159818561) has the molecular formula C30H30ClF3N2O5 and a molecular weight of 591.03 g/mol. Its IUPAC name is 5-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]pentan-2-one.

Molecular Properties

• Compound Name: 5-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]pentan-2-one
• PubChem CID: 159818561
• Molecular Formula: C30H30ClF3N2O5
• Molecular Weight: 591.03 g/mol
• Exact Mass: 590.18
• IUPAC Name: 5-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]pentan-2-one
• SMILES: COc1cc(NC(C(=O)N2CCc3c(C)cc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(C)=O)c1
• InChI: InChI=1S/C30H30ClF3N2O5/c1-18-13-25(41-30(32,33)34)17-27-26(18)10-11-36(27)29(38)28(20-6-8-21(31)9-7-20)35-22-14-23(39-3)16-24(15-22)40-12-4-5-19(2)37/h6-9,13-17,28,35H,4-5,10-12H2,1-3H3
• InChIKey: NLXZQRFCOFKQJC-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.03
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
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 5-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]pentan-2-one?

The IUPAC name of 5-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]pentan-2-one (CID 159818561) is 5-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]pentan-2-one.

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

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

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

The InChIKey is NLXZQRFCOFKQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N2O5/c1-18-13-25(41-30(32,33)34)17-27-26(18)10-11-36(27)29(38)28(20-6-8-21(31)9-7-20)35-22-14-23(39-3)16-24(15-22)40-12-4-5-19(2)37/h6-9,13-17,28,35H,4-5,10-12H2,1-3H3.

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

5-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]pentan-2-one has a molecular weight of 591.03 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]pentan-2-one is sourced from PubChem (CID 159818561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).