ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate

C37H34F2N2O4 — CID 10258151

About ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate

ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate (PubChem CID 10258151) has the molecular formula C37H34F2N2O4 and a molecular weight of 608.69 g/mol. Its IUPAC name is ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate
• PubChem CID: 10258151
• Molecular Formula: C37H34F2N2O4
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.25
• IUPAC Name: ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1ccccc1NC(=O)/C=C(\C)c1ccc2c(ccn2C(c2ccc(F)cc2)c2ccc(F)cc2)c1
• InChI: InChI=1S/C37H34F2N2O4/c1-3-44-36(43)9-6-22-45-34-8-5-4-7-32(34)40-35(42)23-25(2)28-14-19-33-29(24-28)20-21-41(33)37(26-10-15-30(38)16-11-26)27-12-17-31(39)18-13-27/h4-5,7-8,10-21,23-24,37H,3,6,9,22H2,1-2H3,(H,40,42)/b25-23+
• InChIKey: LTWZEWINLHXHQF-WJTDDFOZSA-N
• XLogP: 8.32
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate?

The IUPAC name of ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate (CID 10258151) is ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate.

What is the SMILES notation for ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate?

The canonical SMILES for ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate is CCOC(=O)CCCOc1ccccc1NC(=O)/C=C(\C)c1ccc2c(ccn2C(c2ccc(F)cc2)c2ccc(F)cc2)c1.

What is the InChIKey of ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate?

The InChIKey is LTWZEWINLHXHQF-WJTDDFOZSA-N. The full InChI is InChI=1S/C37H34F2N2O4/c1-3-44-36(43)9-6-22-45-34-8-5-4-7-32(34)40-35(42)23-25(2)28-14-19-33-29(24-28)20-21-41(33)37(26-10-15-30(38)16-11-26)27-12-17-31(39)18-13-27/h4-5,7-8,10-21,23-24,37H,3,6,9,22H2,1-2H3,(H,40,42)/b25-23+.

What are the key properties of ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate?

ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate has a molecular weight of 608.69 g/mol, XLogP of 8.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate is sourced from PubChem (CID 10258151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).