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

C31H29ClF3N3O7 — CID 178030515

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

2-[3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid (PubChem CID 178030515) has the molecular formula C31H29ClF3N3O7 and a molecular weight of 648.03 g/mol. Its IUPAC name is 2-[3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid
• PubChem CID: 178030515
• Molecular Formula: C31H29ClF3N3O7
• Molecular Weight: 648.03 g/mol
• Exact Mass: 647.16
• IUPAC Name: 2-[3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid
• SMILES: COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCC(=O)NCC(=O)O)c1
• InChI: InChI=1S/C31H29ClF3N3O7/c1-43-22-12-20(13-23(14-22)44-11-8-26(39)36-16-27(40)41)37-28(18-2-4-19(32)5-3-18)29(42)38-17-30(9-10-30)24-7-6-21(15-25(24)38)45-31(33,34)35/h2-7,12-15,28,37H,8-11,16-17H2,1H3,(H,36,39)(H,40,41)
• InChIKey: NZGIAZCSMYKMPQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.03
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid (CID 178030515) is 2-[3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid.

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

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

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

The InChIKey is NZGIAZCSMYKMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N3O7/c1-43-22-12-20(13-23(14-22)44-11-8-26(39)36-16-27(40)41)37-28(18-2-4-19(32)5-3-18)29(42)38-17-30(9-10-30)24-7-6-21(15-25(24)38)45-31(33,34)35/h2-7,12-15,28,37H,8-11,16-17H2,1H3,(H,36,39)(H,40,41).

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

2-[3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid has a molecular weight of 648.03 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid is sourced from PubChem (CID 178030515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).