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

C36H31F3N2O4 — CID 10371569

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

4-[2-[[(E)-3-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10371569) has the molecular formula C36H31F3N2O4 and a molecular weight of 612.65 g/mol. Its IUPAC name is 4-[2-[[(E)-3-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(E)-3-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
• PubChem CID: 10371569
• Molecular Formula: C36H31F3N2O4
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.22
• IUPAC Name: 4-[2-[[(E)-3-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
• SMILES: C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C36H31F3N2O4/c1-24(22-33(42)40-30-10-5-6-11-32(30)45-21-7-12-34(43)44)27-15-18-31-28(23-27)19-20-41(31)35(25-8-3-2-4-9-25)26-13-16-29(17-14-26)36(37,38)39/h2-6,8-11,13-20,22-23,35H,7,12,21H2,1H3,(H,40,42)(H,43,44)/b24-22+
• InChIKey: BWKAZIFKEMSGAP-ZNTNEXAZSA-N
• XLogP: 8.58
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	8.58
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-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?

The IUPAC name of 4-[2-[[(E)-3-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (CID 10371569) is 4-[2-[[(E)-3-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-[[(E)-3-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2ccc(C(F)(F)F)cc2)c1.

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

The InChIKey is BWKAZIFKEMSGAP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C36H31F3N2O4/c1-24(22-33(42)40-30-10-5-6-11-32(30)45-21-7-12-34(43)44)27-15-18-31-28(23-27)19-20-41(31)35(25-8-3-2-4-9-25)26-13-16-29(17-14-26)36(37,38)39/h2-6,8-11,13-20,22-23,35H,7,12,21H2,1H3,(H,40,42)(H,43,44)/b24-22+.

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

4-[2-[[(E)-3-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 612.65 g/mol, XLogP of 8.58, 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-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10371569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).