(3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione

C25H17ClN2O3 — CID 149237740

IUPAC(3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione
SMILESO=C1CC(=O)/C(=C/c2cn(Cc3cccc4ccccc34)c3ccc(Cl)cc23)C(=O)N1
InChIInChI=1S/C25H17ClN2O3/c26-18-8-9-22-20(11-18)17(10-21-23(29)12-24(30)27-25(21)31)14-28(22)13-16-6-3-5-15-4-1-2-7-19(15)16/h1-11,14H,12-13H2,(H,27,30,31)/b21-10-
InChIKeyXLOFXJWCGLXXDP-FBHDLOMBSA-N
MW428.88 g/mol
LogP4.50
Rot. Bonds3

About (3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione

(3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione (PubChem CID 149237740) has the molecular formula C25H17ClN2O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is (3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione.

Molecular Properties

Compound Name(3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione
PubChem CID149237740
Molecular FormulaC25H17ClN2O3
Molecular Weight428.88 g/mol
Exact Mass428.09
IUPAC Name(3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione
SMILESO=C1CC(=O)/C(=C/c2cn(Cc3cccc4ccccc34)c3ccc(Cl)cc23)C(=O)N1
InChIInChI=1S/C25H17ClN2O3/c26-18-8-9-22-20(11-18)17(10-21-23(29)12-24(30)27-25(21)31)14-28(22)13-16-6-3-5-15-4-1-2-7-19(15)16/h1-11,14H,12-13H2,(H,27,30,31)/b21-10-
InChIKeyXLOFXJWCGLXXDP-FBHDLOMBSA-N
XLogP4.50
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277589
(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126250201
(5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21377792
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108199
2-[(E)-[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]guanidine
CID 164715497
N'-[(E)-[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]ethanimidamide
CID 172962475
(5E)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 50872323
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126072838
(5E)-3-benzyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126244564
(5E)-3-(3-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 1021155
5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 164513021
5-[(1-benzylindol-3-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3819248

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione?
The IUPAC name of (3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione (CID 149237740) is (3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione.
What is the SMILES notation for (3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione?
The canonical SMILES for (3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione is O=C1CC(=O)/C(=C/c2cn(Cc3cccc4ccccc34)c3ccc(Cl)cc23)C(=O)N1.
What is the InChIKey of (3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione?
The InChIKey is XLOFXJWCGLXXDP-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H17ClN2O3/c26-18-8-9-22-20(11-18)17(10-21-23(29)12-24(30)27-25(21)31)14-28(22)13-16-6-3-5-15-4-1-2-7-19(15)16/h1-11,14H,12-13H2,(H,27,30,31)/b21-10-.
What are the key properties of (3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione?
(3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione has a molecular weight of 428.88 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione is sourced from PubChem (CID 149237740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).