2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide

C21H24N4O4 — CID 5065305

IUPAC2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C21H24N4O4/c1-5-24(6-2)18(26)13-25-12-14(15-9-7-8-10-17(15)25)11-16-19(27)22(3)21(29)23(4)20(16)28/h7-12H,5-6,13H2,1-4H3
InChIKeyZGAVSFOZWKFTJV-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.94
Rot. Bonds5

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

2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide (PubChem CID 5065305) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
PubChem CID5065305
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21
InChIInChI=1S/C21H24N4O4/c1-5-24(6-2)18(26)13-25-12-14(15-9-7-8-10-17(15)25)11-16-19(27)22(3)21(29)23(4)20(16)28/h7-12H,5-6,13H2,1-4H3
InChIKeyZGAVSFOZWKFTJV-UHFFFAOYSA-N
XLogP1.94
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.94
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 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide (CID 5065305) is 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21.
What is the InChIKey of 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
The InChIKey is ZGAVSFOZWKFTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-5-24(6-2)18(26)13-25-12-14(15-9-7-8-10-17(15)25)11-16-19(27)22(3)21(29)23(4)20(16)28/h7-12H,5-6,13H2,1-4H3.
What are the key properties of 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide?
2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide has a molecular weight of 396.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 5065305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).