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

C32H31ClF3N3O8 — CID 178030511

About 2-[3-[3-[[1-(4-chloro-2-methoxyphenyl)-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-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid (PubChem CID 178030511) has the molecular formula C32H31ClF3N3O8 and a molecular weight of 678.06 g/mol. Its IUPAC name is 2-[3-[3-[[1-(4-chloro-2-methoxyphenyl)-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-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid
• PubChem CID: 178030511
• Molecular Formula: C32H31ClF3N3O8
• Molecular Weight: 678.06 g/mol
• Exact Mass: 677.18
• IUPAC Name: 2-[3-[3-[[1-(4-chloro-2-methoxyphenyl)-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)cc2OC)cc(OCCC(=O)NCC(=O)O)c1
• InChI: InChI=1S/C32H31ClF3N3O8/c1-44-21-12-19(13-22(14-21)46-10-7-27(40)37-16-28(41)42)38-29(23-5-3-18(33)11-26(23)45-2)30(43)39-17-31(8-9-31)24-6-4-20(15-25(24)39)47-32(34,35)36/h3-6,11-15,29,38H,7-10,16-17H2,1-2H3,(H,37,40)(H,41,42)
• InChIKey: MEYUSDFVALMGMO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.06
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[1-(4-chloro-2-methoxyphenyl)-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-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid (CID 178030511) is 2-[3-[3-[[1-(4-chloro-2-methoxyphenyl)-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-chloro-2-methoxyphenyl)-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-chloro-2-methoxyphenyl)-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)cc2OC)cc(OCCC(=O)NCC(=O)O)c1.

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

The InChIKey is MEYUSDFVALMGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N3O8/c1-44-21-12-19(13-22(14-21)46-10-7-27(40)37-16-28(41)42)38-29(23-5-3-18(33)11-26(23)45-2)30(43)39-17-31(8-9-31)24-6-4-20(15-25(24)39)47-32(34,35)36/h3-6,11-15,29,38H,7-10,16-17H2,1-2H3,(H,37,40)(H,41,42).

What are the key properties of 2-[3-[3-[[1-(4-chloro-2-methoxyphenyl)-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-chloro-2-methoxyphenyl)-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 678.06 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[1-(4-chloro-2-methoxyphenyl)-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 178030511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).