3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile

C29H25ClF3N3O4 — CID 178030532

About 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile

3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile (PubChem CID 178030532) has the molecular formula C29H25ClF3N3O4 and a molecular weight of 571.98 g/mol. Its IUPAC name is 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile
• PubChem CID: 178030532
• Molecular Formula: C29H25ClF3N3O4
• Molecular Weight: 571.98 g/mol
• Exact Mass: 571.15
• IUPAC Name: 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile
• SMILES: COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCC#N)c1
• InChI: InChI=1S/C29H25ClF3N3O4/c1-38-22-13-20(14-23(15-22)39-12-2-11-34)35-26(18-3-5-19(30)6-4-18)27(37)36-17-28(9-10-28)24-8-7-21(16-25(24)36)40-29(31,32)33/h3-8,13-16,26,35H,2,9-10,12,17H2,1H3
• InChIKey: NQAHNAISRLQBKW-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 83.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.98
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile?

The IUPAC name of 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile (CID 178030532) is 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile.

What is the SMILES notation for 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile?

The canonical SMILES for 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile is COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCC#N)c1.

What is the InChIKey of 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile?

The InChIKey is NQAHNAISRLQBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N3O4/c1-38-22-13-20(14-23(15-22)39-12-2-11-34)35-26(18-3-5-19(30)6-4-18)27(37)36-17-28(9-10-28)24-8-7-21(16-25(24)36)40-29(31,32)33/h3-8,13-16,26,35H,2,9-10,12,17H2,1H3.

What are the key properties of 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile?

3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile has a molecular weight of 571.98 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile is sourced from PubChem (CID 178030532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).