5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C22H18FN3O4 — CID 150080237

IUPAC5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(C=C2C(=O)NC(=O)NC2=O)c2ccccc2n1CCOc1cccc(F)c1
InChIInChI=1S/C22H18FN3O4/c1-13-17(12-18-20(27)24-22(29)25-21(18)28)16-7-2-3-8-19(16)26(13)9-10-30-15-6-4-5-14(23)11-15/h2-8,11-12H,9-10H2,1H3,(H2,24,25,27,28,29)
InChIKeyDRCPPIITMGEIRP-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.92
Rot. Bonds5

About 5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 150080237) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID150080237
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(C=C2C(=O)NC(=O)NC2=O)c2ccccc2n1CCOc1cccc(F)c1
InChIInChI=1S/C22H18FN3O4/c1-13-17(12-18-20(27)24-22(29)25-21(18)28)16-7-2-3-8-19(16)26(13)9-10-30-15-6-4-5-14(23)11-15/h2-8,11-12H,9-10H2,1H3,(H2,24,25,27,28,29)
InChIKeyDRCPPIITMGEIRP-UHFFFAOYSA-N
XLogP2.92
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 150080237) is 5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1c(C=C2C(=O)NC(=O)NC2=O)c2ccccc2n1CCOc1cccc(F)c1.
What is the InChIKey of 5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DRCPPIITMGEIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-13-17(12-18-20(27)24-22(29)25-21(18)28)16-7-2-3-8-19(16)26(13)9-10-30-15-6-4-5-14(23)11-15/h2-8,11-12H,9-10H2,1H3,(H2,24,25,27,28,29).
What are the key properties of 5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 407.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(3-fluorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 150080237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).