4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid

C36H41NO6 — CID 69377725

About 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid

4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 69377725) has the molecular formula C36H41NO6 and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 69377725
• Molecular Formula: C36H41NO6
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.29
• IUPAC Name: 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: CC(C)(C)OC(=O)Cn1cc(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCOc4ccccc4)cc3)c21
• InChI: InChI=1S/C36H41NO6/c1-36(2,3)43-34(40)26-37-25-29(12-10-16-33(38)39)32-15-9-11-28(35(32)37)20-17-27-18-21-31(22-19-27)42-24-8-7-23-41-30-13-5-4-6-14-30/h4-6,9,11,13-15,17-22,25H,7-8,10,12,16,23-24,26H2,1-3H3,(H,38,39)
• InChIKey: TUELEEWLDKOAAH-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid (CID 69377725) is 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid is CC(C)(C)OC(=O)Cn1cc(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCOc4ccccc4)cc3)c21.

What is the InChIKey of 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?

The InChIKey is TUELEEWLDKOAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO6/c1-36(2,3)43-34(40)26-37-25-29(12-10-16-33(38)39)32-15-9-11-28(35(32)37)20-17-27-18-21-31(22-19-27)42-24-8-7-23-41-30-13-5-4-6-14-30/h4-6,9,11,13-15,17-22,25H,7-8,10,12,16,23-24,26H2,1-3H3,(H,38,39).

What are the key properties of 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid?

4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 583.73 g/mol, XLogP of 7.80, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 69377725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).