2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

C30H26ClF3N2O5 — CID 178030524

About 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone

2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (PubChem CID 178030524) has the molecular formula C30H26ClF3N2O5 and a molecular weight of 586.99 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
• PubChem CID: 178030524
• Molecular Formula: C30H26ClF3N2O5
• Molecular Weight: 586.99 g/mol
• Exact Mass: 586.15
• IUPAC Name: 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
• SMILES: COc1cc(C#CCO)cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2OC)c1
• InChI: InChI=1S/C30H26ClF3N2O5/c1-39-22-13-18(4-3-11-37)12-20(15-22)35-27(23-7-5-19(31)14-26(23)40-2)28(38)36-17-29(9-10-29)24-8-6-21(16-25(24)36)41-30(32,33)34/h5-8,12-16,27,35,37H,9-11,17H2,1-2H3
• InChIKey: MZYTVBWEEPBYDP-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.99
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

The IUPAC name of 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone (CID 178030524) is 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone.

What is the SMILES notation for 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

The canonical SMILES for 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is COc1cc(C#CCO)cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2OC)c1.

What is the InChIKey of 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

The InChIKey is MZYTVBWEEPBYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N2O5/c1-39-22-13-18(4-3-11-37)12-20(15-22)35-27(23-7-5-19(31)14-26(23)40-2)28(38)36-17-29(9-10-29)24-8-6-21(16-25(24)36)41-30(32,33)34/h5-8,12-16,27,35,37H,9-11,17H2,1-2H3.

What are the key properties of 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone?

2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone has a molecular weight of 586.99 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone is sourced from PubChem (CID 178030524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).