2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

C30H30ClF3N2O5 — CID 178030517

About 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (PubChem CID 178030517) has the molecular formula C30H30ClF3N2O5 and a molecular weight of 591.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
• PubChem CID: 178030517
• Molecular Formula: C30H30ClF3N2O5
• Molecular Weight: 591.03 g/mol
• Exact Mass: 590.18
• IUPAC Name: 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
• SMILES: COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC(C)(C)CO)c1
• InChI: InChI=1S/C30H30ClF3N2O5/c1-28(2,17-37)40-23-13-20(12-22(14-23)39-3)35-26(18-4-6-19(31)7-5-18)27(38)36-16-29(10-11-29)24-9-8-21(15-25(24)36)41-30(32,33)34/h4-9,12-15,26,35,37H,10-11,16-17H2,1-3H3
• InChIKey: AWAXIOMMPPKLJY-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.03
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

The IUPAC name of 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (CID 178030517) is 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.

What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

The canonical SMILES for 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC(C)(C)CO)c1.

What is the InChIKey of 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

The InChIKey is AWAXIOMMPPKLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N2O5/c1-28(2,17-37)40-23-13-20(12-22(14-23)39-3)35-26(18-4-6-19(31)7-5-18)27(38)36-16-29(10-11-29)24-9-8-21(15-25(24)36)41-30(32,33)34/h4-9,12-15,26,35,37H,10-11,16-17H2,1-3H3.

What are the key properties of 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone has a molecular weight of 591.03 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is sourced from PubChem (CID 178030517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).