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

C40H33Br2N3O3 — CID 127027185

IUPACethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)/C(=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)C1
InChIInChI=1S/C40H33Br2N3O3/c1-2-48-40(47)45-25-31(19-29-23-43(37-9-5-3-7-35(29)37)21-27-11-15-33(41)16-12-27)39(46)32(26-45)20-30-24-44(38-10-6-4-8-36(30)38)22-28-13-17-34(42)18-14-28/h3-20,23-24H,2,21-22,25-26H2,1H3/b31-19+,32-20+
InChIKeyYNVDEAXMIIKBFO-GKTLAHRSSA-N
MW763.53 g/mol
LogP9.73
Rot. Bonds7

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

ethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate (PubChem CID 127027185) has the molecular formula C40H33Br2N3O3 and a molecular weight of 763.53 g/mol. Its IUPAC name is ethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate
PubChem CID127027185
Molecular FormulaC40H33Br2N3O3
Molecular Weight763.53 g/mol
Exact Mass761.09
IUPAC Nameethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)/C(=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)C1
InChIInChI=1S/C40H33Br2N3O3/c1-2-48-40(47)45-25-31(19-29-23-43(37-9-5-3-7-35(29)37)21-27-11-15-33(41)16-12-27)39(46)32(26-45)20-30-24-44(38-10-6-4-8-36(30)38)22-28-13-17-34(42)18-14-28/h3-20,23-24H,2,21-22,25-26H2,1H3/b31-19+,32-20+
InChIKeyYNVDEAXMIIKBFO-GKTLAHRSSA-N
XLogP9.73
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.53
LogP ≤ 59.73
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'}

Analyze ethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate?
The IUPAC name of ethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate (CID 127027185) is ethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for ethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate is CCOC(=O)N1C/C(=C\c2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)/C(=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)C1.
What is the InChIKey of ethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate?
The InChIKey is YNVDEAXMIIKBFO-GKTLAHRSSA-N. The full InChI is InChI=1S/C40H33Br2N3O3/c1-2-48-40(47)45-25-31(19-29-23-43(37-9-5-3-7-35(29)37)21-27-11-15-33(41)16-12-27)39(46)32(26-45)20-30-24-44(38-10-6-4-8-36(30)38)22-28-13-17-34(42)18-14-28/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-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate?
ethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate has a molecular weight of 763.53 g/mol, XLogP of 9.73, 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-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 127027185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).