4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid

C29H29ClN2O5 — CID 178030565

About 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid

4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid (PubChem CID 178030565) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid
• PubChem CID: 178030565
• Molecular Formula: C29H29ClN2O5
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.18
• IUPAC Name: 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid
• SMILES: COc1cc(NC(C(=O)N2CC3(CC3)c3ccccc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1
• InChI: InChI=1S/C29H29ClN2O5/c1-36-22-15-21(16-23(17-22)37-14-4-7-26(33)34)31-27(19-8-10-20(30)11-9-19)28(35)32-18-29(12-13-29)24-5-2-3-6-25(24)32/h2-3,5-6,8-11,15-17,27,31H,4,7,12-14,18H2,1H3,(H,33,34)
• InChIKey: DYIVYNUMFYWWCS-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid?

The IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid (CID 178030565) is 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid?

The canonical SMILES for 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid is COc1cc(NC(C(=O)N2CC3(CC3)c3ccccc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1.

What is the InChIKey of 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid?

The InChIKey is DYIVYNUMFYWWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-36-22-15-21(16-23(17-22)37-14-4-7-26(33)34)31-27(19-8-10-20(30)11-9-19)28(35)32-18-29(12-13-29)24-5-2-3-6-25(24)32/h2-3,5-6,8-11,15-17,27,31H,4,7,12-14,18H2,1H3,(H,33,34).

What are the key properties of 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid?

4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid has a molecular weight of 521.01 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 178030565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).