2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

C28H20N4O6 — CID 1366401

IUPAC2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21)Nc1ccccc1
InChIInChI=1S/C28H20N4O6/c33-25(29-18-6-2-1-3-7-18)15-31-14-17(20-8-4-5-9-22(20)31)12-21-26(34)30-28(36)32(27(21)35)19-10-11-23-24(13-19)38-16-37-23/h1-14H,15-16H2,(H,29,33)(H,30,34,36)/b21-12-
InChIKeySILCIYAAUKQBQS-MTJSOVHGSA-N
MW508.49 g/mol
LogP3.68
Rot. Bonds5

About 2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (PubChem CID 1366401) has the molecular formula C28H20N4O6 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
PubChem CID1366401
Molecular FormulaC28H20N4O6
Molecular Weight508.49 g/mol
Exact Mass508.14
IUPAC Name2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
SMILESO=C(Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21)Nc1ccccc1
InChIInChI=1S/C28H20N4O6/c33-25(29-18-6-2-1-3-7-18)15-31-14-17(20-8-4-5-9-22(20)31)12-21-26(34)30-28(36)32(27(21)35)19-10-11-23-24(13-19)38-16-37-23/h1-14H,15-16H2,(H,29,33)(H,30,34,36)/b21-12-
InChIKeySILCIYAAUKQBQS-MTJSOVHGSA-N
XLogP3.68
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (CID 1366401) is 2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21)Nc1ccccc1.
What is the InChIKey of 2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
The InChIKey is SILCIYAAUKQBQS-MTJSOVHGSA-N. The full InChI is InChI=1S/C28H20N4O6/c33-25(29-18-6-2-1-3-7-18)15-31-14-17(20-8-4-5-9-22(20)31)12-21-26(34)30-28(36)32(27(21)35)19-10-11-23-24(13-19)38-16-37-23/h1-14H,15-16H2,(H,29,33)(H,30,34,36)/b21-12-.
What are the key properties of 2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?
2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide has a molecular weight of 508.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 1366401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).