(3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one

C25H20N2O — CID 5293756

IUPAC(3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)c2ccccc21
InChIInChI=1S/C25H20N2O/c1-26-23-13-7-6-12-21(23)22(25(26)28)15-19-17-27(16-18-9-3-2-4-10-18)24-14-8-5-11-20(19)24/h2-15,17H,16H2,1H3/b22-15-
InChIKeyBVIVSPJJXCYFTK-JCMHNJIXSA-N
MW364.45 g/mol
LogP5.21
Rot. Bonds3

About (3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one

(3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one (PubChem CID 5293756) has the molecular formula C25H20N2O and a molecular weight of 364.45 g/mol. Its IUPAC name is (3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one
PubChem CID5293756
Molecular FormulaC25H20N2O
Molecular Weight364.45 g/mol
Exact Mass364.16
IUPAC Name(3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)c2ccccc21
InChIInChI=1S/C25H20N2O/c1-26-23-13-7-6-12-21(23)22(25(26)28)15-19-17-27(16-18-9-3-2-4-10-18)24-14-8-5-11-20(19)24/h2-15,17H,16H2,1H3/b22-15-
InChIKeyBVIVSPJJXCYFTK-JCMHNJIXSA-N
XLogP5.21
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 978599
3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979494
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2221161
5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3535087
(3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
CID 155811181
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126074920
5-[(1-benzylindol-3-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3819248
5-[(1-benzylindol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347542
5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 73212766
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 3912807
5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 4689060

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one?
The IUPAC name of (3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one (CID 5293756) is (3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one?
The canonical SMILES for (3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one is CN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)c2ccccc21.
What is the InChIKey of (3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one?
The InChIKey is BVIVSPJJXCYFTK-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H20N2O/c1-26-23-13-7-6-12-21(23)22(25(26)28)15-19-17-27(16-18-9-3-2-4-10-18)24-14-8-5-11-20(19)24/h2-15,17H,16H2,1H3/b22-15-.
What are the key properties of (3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one?
(3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one has a molecular weight of 364.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 5293756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).