N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide

C25H24N4O5 — CID 2290958

IUPACN-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCOCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c2ccccc21
InChIInChI=1S/C25H24N4O5/c1-16-6-5-7-18(12-16)29-24(32)20(23(31)27-25(29)33)13-17-14-28(15-22(30)26-10-11-34-2)21-9-4-3-8-19(17)21/h3-9,12-14H,10-11,15H2,1-2H3,(H,26,30)(H,27,31,33)/b20-13+
InChIKeyRGNKHROAVWPUAI-DEDYPNTBSA-N
MW460.49 g/mol
LogP2.38
Rot. Bonds7

About N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide

N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 2290958) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
PubChem CID2290958
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC NameN-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCOCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c2ccccc21
InChIInChI=1S/C25H24N4O5/c1-16-6-5-7-18(12-16)29-24(32)20(23(31)27-25(29)33)13-17-14-28(15-22(30)26-10-11-34-2)21-9-4-3-8-19(17)21/h3-9,12-14H,10-11,15H2,1-2H3,(H,26,30)(H,27,31,33)/b20-13+
InChIKeyRGNKHROAVWPUAI-DEDYPNTBSA-N
XLogP2.38
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 2291319
2-[3-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 3143602
methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398646
2-[3-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 2883553
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 6378027
ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372308
2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 1269392
2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 21370038
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 126237831

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (CID 2290958) is N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c2ccccc21.
What is the InChIKey of N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The InChIKey is RGNKHROAVWPUAI-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-16-6-5-7-18(12-16)29-24(32)20(23(31)27-25(29)33)13-17-14-28(15-22(30)26-10-11-34-2)21-9-4-3-8-19(17)21/h3-9,12-14H,10-11,15H2,1-2H3,(H,26,30)(H,27,31,33)/b20-13+.
What are the key properties of N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 460.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 2290958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).