2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile

C29H26ClF3N4O5 — CID 178030651

About 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile

2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile (PubChem CID 178030651) has the molecular formula C29H26ClF3N4O5 and a molecular weight of 603.00 g/mol. Its IUPAC name is 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile.

Molecular Properties

• Compound Name: 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile
• PubChem CID: 178030651
• Molecular Formula: C29H26ClF3N4O5
• Molecular Weight: 603.00 g/mol
• Exact Mass: 602.15
• IUPAC Name: 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile
• SMILES: COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2OC)cc(C(C)=NOCC#N)c1
• InChI: InChI=1S/C29H26ClF3N4O5/c1-17(36-41-11-9-34)19-12-21(15-23(13-19)39-2)35-27(24-7-5-20(30)14-26(24)40-3)28(38)37-10-8-18-4-6-22(16-25(18)37)42-29(31,32)33/h4-7,12-16,27,35H,8,10-11H2,1-3H3
• InChIKey: SHNZELKDFQRNLG-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 105.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.00
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile?

The IUPAC name of 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile (CID 178030651) is 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile.

What is the SMILES notation for 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile?

The canonical SMILES for 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile is COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2OC)cc(C(C)=NOCC#N)c1.

What is the InChIKey of 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile?

The InChIKey is SHNZELKDFQRNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O5/c1-17(36-41-11-9-34)19-12-21(15-23(13-19)39-2)35-27(24-7-5-20(30)14-26(24)40-3)28(38)37-10-8-18-4-6-22(16-25(18)37)42-29(31,32)33/h4-7,12-16,27,35H,8,10-11H2,1-3H3.

What are the key properties of 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile?

2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile has a molecular weight of 603.00 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxyacetonitrile is sourced from PubChem (CID 178030651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).