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

C30H29ClF3N3O7 — CID 178030588

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

3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid (PubChem CID 178030588) has the molecular formula C30H29ClF3N3O7 and a molecular weight of 636.02 g/mol. Its IUPAC name is 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid
• PubChem CID: 178030588
• Molecular Formula: C30H29ClF3N3O7
• Molecular Weight: 636.02 g/mol
• Exact Mass: 635.16
• IUPAC Name: 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid
• SMILES: COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2OC)cc(C(C)=NOCCC(=O)O)c1
• InChI: InChI=1S/C30H29ClF3N3O7/c1-17(36-43-11-9-27(38)39)19-12-21(15-23(13-19)41-2)35-28(24-7-5-20(31)14-26(24)42-3)29(40)37-10-8-18-4-6-22(16-25(18)37)44-30(32,33)34/h4-7,12-16,28,35H,8-11H2,1-3H3,(H,38,39)
• InChIKey: QMNOUPKKICHLIS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 118.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.02
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
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 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid?

The IUPAC name of 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid (CID 178030588) is 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid.

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

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

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

The InChIKey is QMNOUPKKICHLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O7/c1-17(36-43-11-9-27(38)39)19-12-21(15-23(13-19)41-2)35-28(24-7-5-20(31)14-26(24)42-3)29(40)37-10-8-18-4-6-22(16-25(18)37)44-30(32,33)34/h4-7,12-16,28,35H,8-11H2,1-3H3,(H,38,39).

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

3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid has a molecular weight of 636.02 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenyl]ethylideneamino]oxypropanoic acid is sourced from PubChem (CID 178030588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).