4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid

C35H38N2O4 — CID 67759214

About 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid

4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 67759214) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
• PubChem CID: 67759214
• Molecular Formula: C35H38N2O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.28
• IUPAC Name: 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
• SMILES: C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccccc2)C2CCCCC2)c1
• InChI: InChI=1S/C35H38N2O4/c1-25(23-33(38)36-30-15-8-9-16-32(30)41-22-10-17-34(39)40)28-18-19-31-29(24-28)20-21-37(31)35(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2,4-5,8-9,11-12,15-16,18-21,23-24,27,35H,3,6-7,10,13-14,17,22H2,1H3,(H,36,38)(H,39,40)/b25-23+
• InChIKey: LTDYCXFRNDIEKH-WJTDDFOZSA-N
• XLogP: 8.10
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?

The IUPAC name of 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (CID 67759214) is 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccccc2)C2CCCCC2)c1.

What is the InChIKey of 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?

The InChIKey is LTDYCXFRNDIEKH-WJTDDFOZSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-25(23-33(38)36-30-15-8-9-16-32(30)41-22-10-17-34(39)40)28-18-19-31-29(24-28)20-21-37(31)35(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2,4-5,8-9,11-12,15-16,18-21,23-24,27,35H,3,6-7,10,13-14,17,22H2,1H3,(H,36,38)(H,39,40)/b25-23+.

What are the key properties of 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?

4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 550.70 g/mol, XLogP of 8.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 67759214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).