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

C37H34F2N2O4 — CID 10258151

IUPACethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1NC(=O)/C=C(\C)c1ccc2c(ccn2C(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIInChI=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+
InChIKeyLTWZEWINLHXHQF-WJTDDFOZSA-N
MW608.69 g/mol
LogP8.32
Rot. Bonds12

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 Nameethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate
PubChem CID10258151
Molecular FormulaC37H34F2N2O4
Molecular Weight608.69 g/mol
Exact Mass608.25
IUPAC Nameethyl 4-[2-[[(E)-3-[1-[bis(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccccc1NC(=O)/C=C(\C)c1ccc2c(ccn2C(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIInChI=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+
InChIKeyLTWZEWINLHXHQF-WJTDDFOZSA-N
XLogP8.32
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).