ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate

C40H33F2N3O3 — CID 127027177

IUPACethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1
InChIInChI=1S/C40H33F2N3O3/c1-2-48-40(47)45-25-31(19-29-23-43(37-17-9-5-13-33(29)37)21-27-11-3-7-15-35(27)41)39(46)32(26-45)20-30-24-44(38-18-10-6-14-34(30)38)22-28-12-4-8-16-36(28)42/h3-20,23-24H,2,21-22,25-26H2,1H3/b31-19+,32-20+
InChIKeyLROUKMLZBNRPMW-GKTLAHRSSA-N
MW641.72 g/mol
LogP8.48
Rot. Bonds7

About ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate

ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate (PubChem CID 127027177) has the molecular formula C40H33F2N3O3 and a molecular weight of 641.72 g/mol. Its IUPAC name is ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate
PubChem CID127027177
Molecular FormulaC40H33F2N3O3
Molecular Weight641.72 g/mol
Exact Mass641.25
IUPAC Nameethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1
InChIInChI=1S/C40H33F2N3O3/c1-2-48-40(47)45-25-31(19-29-23-43(37-17-9-5-13-33(29)37)21-27-11-3-7-15-35(27)41)39(46)32(26-45)20-30-24-44(38-18-10-6-14-34(30)38)22-28-12-4-8-16-36(28)42/h3-20,23-24H,2,21-22,25-26H2,1H3/b31-19+,32-20+
InChIKeyLROUKMLZBNRPMW-GKTLAHRSSA-N
XLogP8.48
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', '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 (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate?
The IUPAC name of ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate (CID 127027177) is ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate is CCOC(=O)N1C/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1.
What is the InChIKey of ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate?
The InChIKey is LROUKMLZBNRPMW-GKTLAHRSSA-N. The full InChI is InChI=1S/C40H33F2N3O3/c1-2-48-40(47)45-25-31(19-29-23-43(37-17-9-5-13-33(29)37)21-27-11-3-7-15-35(27)41)39(46)32(26-45)20-30-24-44(38-18-10-6-14-34(30)38)22-28-12-4-8-16-36(28)42/h3-20,23-24H,2,21-22,25-26H2,1H3/b31-19+,32-20+.
What are the key properties of ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate?
ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate has a molecular weight of 641.72 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5E)-3,5-bis[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 127027177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).