2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone

C30H31ClF3N3O5 — CID 178030643

About 2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone

2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 178030643) has the molecular formula C30H31ClF3N3O5 and a molecular weight of 606.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 178030643
• Molecular Formula: C30H31ClF3N3O5
• Molecular Weight: 606.04 g/mol
• Exact Mass: 605.19
• IUPAC Name: 2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
• SMILES: COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(C(C)=NOC(C)(C)CO)c1
• InChI: InChI=1S/C30H31ClF3N3O5/c1-18(36-42-29(2,3)17-38)21-13-23(15-25(14-21)40-4)35-27(20-5-8-22(31)9-6-20)28(39)37-12-11-19-7-10-24(16-26(19)37)41-30(32,33)34/h5-10,13-16,27,35,38H,11-12,17H2,1-4H3
• InChIKey: BLXFITBOKSSCAU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 92.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.04
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone (CID 178030643) is 2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone is COc1cc(NC(C(=O)N2CCc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(C(C)=NOC(C)(C)CO)c1.

What is the InChIKey of 2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is BLXFITBOKSSCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N3O5/c1-18(36-42-29(2,3)17-38)21-13-23(15-25(14-21)40-4)35-27(20-5-8-22(31)9-6-20)28(39)37-12-11-19-7-10-24(16-26(19)37)41-30(32,33)34/h5-10,13-16,27,35,38H,11-12,17H2,1-4H3.

What are the key properties of 2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 606.04 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-[3-[N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 178030643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).