5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C24H23FN4O3 — CID 1497584

IUPAC5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C(=N\CCc2c[nH]c3ccc(F)cc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C24H23FN4O3/c1-14-4-6-15(7-5-14)21(20-22(30)28(2)24(32)29(3)23(20)31)26-11-10-16-13-27-19-9-8-17(25)12-18(16)19/h4-9,12-13,20,27H,10-11H2,1-3H3/b26-21+
InChIKeyRDPLISAXYXEFEM-YYADALCUSA-N
MW434.47 g/mol
LogP3.31
Rot. Bonds5

About 5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 1497584) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID1497584
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C(=N\CCc2c[nH]c3ccc(F)cc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C24H23FN4O3/c1-14-4-6-15(7-5-14)21(20-22(30)28(2)24(32)29(3)23(20)31)26-11-10-16-13-27-19-9-8-17(25)12-18(16)19/h4-9,12-13,20,27H,10-11H2,1-3H3/b26-21+
InChIKeyRDPLISAXYXEFEM-YYADALCUSA-N
XLogP3.31
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 4616625
2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111424482
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 16584818
N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111802149
N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111972298
3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 10899794
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 110731485
tert-butyl 4-[N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111802115
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2,3-dihydropyridin-4-one
CID 101098379
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]oxamide
CID 41025250
triethyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]azanium
CID 170545416
1-(3-ethylphenyl)-2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111802087

Frequently Asked Questions

What is the IUPAC name of 5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 1497584) is 5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is Cc1ccc(/C(=N\CCc2c[nH]c3ccc(F)cc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1.
What is the InChIKey of 5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is RDPLISAXYXEFEM-YYADALCUSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-14-4-6-15(7-5-14)21(20-22(30)28(2)24(32)29(3)23(20)31)26-11-10-16-13-27-19-9-8-17(25)12-18(16)19/h4-9,12-13,20,27H,10-11H2,1-3H3/b26-21+.
What are the key properties of 5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 434.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1497584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).