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

C40H35N3O3 — CID 127027176

IUPACethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C1
InChIInChI=1S/C40H35N3O3/c1-2-46-40(45)43-27-33(21-31-25-41(23-29-13-5-3-6-14-29)37-19-11-9-17-35(31)37)39(44)34(28-43)22-32-26-42(24-30-15-7-4-8-16-30)38-20-12-10-18-36(32)38/h3-22,25-26H,2,23-24,27-28H2,1H3/b33-21+,34-22+
InChIKeyGNKXZDIFFNVIHL-WXGDAXOSSA-N
MW605.74 g/mol
LogP8.20
Rot. Bonds7

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

ethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate (PubChem CID 127027176) has the molecular formula C40H35N3O3 and a molecular weight of 605.74 g/mol. Its IUPAC name is ethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate
PubChem CID127027176
Molecular FormulaC40H35N3O3
Molecular Weight605.74 g/mol
Exact Mass605.27
IUPAC Nameethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)N1C/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C1
InChIInChI=1S/C40H35N3O3/c1-2-46-40(45)43-27-33(21-31-25-41(23-29-13-5-3-6-14-29)37-19-11-9-17-35(31)37)39(44)34(28-43)22-32-26-42(24-30-15-7-4-8-16-30)38-20-12-10-18-36(32)38/h3-22,25-26H,2,23-24,27-28H2,1H3/b33-21+,34-22+
InChIKeyGNKXZDIFFNVIHL-WXGDAXOSSA-N
XLogP8.20
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 58.20
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-benzylindol-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-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate?
The IUPAC name of ethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate (CID 127027176) is ethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for ethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate is CCOC(=O)N1C/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C1.
What is the InChIKey of ethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate?
The InChIKey is GNKXZDIFFNVIHL-WXGDAXOSSA-N. The full InChI is InChI=1S/C40H35N3O3/c1-2-46-40(45)43-27-33(21-31-25-41(23-29-13-5-3-6-14-29)37-19-11-9-17-35(31)37)39(44)34(28-43)22-32-26-42(24-30-15-7-4-8-16-30)38-20-12-10-18-36(32)38/h3-22,25-26H,2,23-24,27-28H2,1H3/b33-21+,34-22+.
What are the key properties of ethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate?
ethyl (3E,5E)-3,5-bis[(1-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 8.20, 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-benzylindol-3-yl)methylidene]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 127027176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).