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

C24H22ClN3O4 — CID 35261136

IUPAC5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2n1CCOc1ccccc1Cl
InChIInChI=1S/C24H22ClN3O4/c1-15-17(14-18-22(29)26(2)24(31)27(3)23(18)30)16-8-4-6-10-20(16)28(15)12-13-32-21-11-7-5-9-19(21)25/h4-11,14H,12-13H2,1-3H3
InChIKeyUECKIKQAOGWZGD-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.12
Rot. Bonds5

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

5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 35261136) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is 5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID35261136
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2n1CCOc1ccccc1Cl
InChIInChI=1S/C24H22ClN3O4/c1-15-17(14-18-22(29)26(2)24(31)27(3)23(18)30)16-8-4-6-10-20(16)28(15)12-13-32-21-11-7-5-9-19(21)25/h4-11,14H,12-13H2,1-3H3
InChIKeyUECKIKQAOGWZGD-UHFFFAOYSA-N
XLogP4.12
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.12
H-Bond Donors ≤ 50
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-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 35261136) is 5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is Cc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2n1CCOc1ccccc1Cl.
What is the InChIKey of 5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is UECKIKQAOGWZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-15-17(14-18-22(29)26(2)24(31)27(3)23(18)30)16-8-4-6-10-20(16)28(15)12-13-32-21-11-7-5-9-19(21)25/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 451.91 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(2-chlorophenoxy)ethyl]-2-methylindol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 35261136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).