5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H10ClN3O3 — CID 164513021

IUPAC5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCn1cc(C=C2C(=O)NC(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C16H10ClN3O3/c1-2-5-20-8-9(11-7-10(17)3-4-13(11)20)6-12-14(21)18-16(23)19-15(12)22/h1,3-4,6-8H,5H2,(H2,18,19,21,22,23)
InChIKeyKESVLFKVZJIBEL-UHFFFAOYSA-N
MW327.73 g/mol
LogP1.68
Rot. Bonds2

About 5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 164513021) has the molecular formula C16H10ClN3O3 and a molecular weight of 327.73 g/mol. Its IUPAC name is 5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID164513021
Molecular FormulaC16H10ClN3O3
Molecular Weight327.73 g/mol
Exact Mass327.04
IUPAC Name5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCn1cc(C=C2C(=O)NC(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C16H10ClN3O3/c1-2-5-20-8-9(11-7-10(17)3-4-13(11)20)6-12-14(21)18-16(23)19-15(12)22/h1,3-4,6-8H,5H2,(H2,18,19,21,22,23)
InChIKeyKESVLFKVZJIBEL-UHFFFAOYSA-N
XLogP1.68
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dichlorophenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1307487
3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine
CID 89457230
(3Z)-3-[[5-chloro-1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]piperidine-2,4,6-trione
CID 149237740
1-(2,4-dimethylphenyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1006195
2-[4-chloro-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126226509
(3E)-6-chloro-3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 21370122
5-chloro-1-(2-hydroxyethyl)indole-3-carbaldehyde
CID 83499030
2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid
CID 57453346
5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3142014
5-[[1-(2-bromobenzoyl)-5-chloroindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71561892
1-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3420783
6-chloro-3-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1H-indol-2-one
CID 3648769

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 164513021) is 5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is C#CCn1cc(C=C2C(=O)NC(=O)NC2=O)c2cc(Cl)ccc21.
What is the InChIKey of 5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KESVLFKVZJIBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O3/c1-2-5-20-8-9(11-7-10(17)3-4-13(11)20)6-12-14(21)18-16(23)19-15(12)22/h1,3-4,6-8H,5H2,(H2,18,19,21,22,23).
What are the key properties of 5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 327.73 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1-prop-2-ynylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 164513021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).