[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate

C20H19N3O6 — CID 18776515

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cn(C)c3ccccc23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6/c1-12-8-17(23(26)27)18(28-3)9-15(12)21-19(24)11-29-20(25)14-10-22(2)16-7-5-4-6-13(14)16/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeyHWZOEUKCOULSJA-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.20
Rot. Bonds6

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate (PubChem CID 18776515) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
PubChem CID18776515
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cn(C)c3ccccc23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6/c1-12-8-17(23(26)27)18(28-3)9-15(12)21-19(24)11-29-20(25)14-10-22(2)16-7-5-4-6-13(14)16/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeyHWZOEUKCOULSJA-UHFFFAOYSA-N
XLogP3.20
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840636
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 3988697
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870798
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4263660
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23932754
[2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816265
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 4553049
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 5024169
[2-(2,4-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615470

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate (CID 18776515) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate is COc1cc(NC(=O)COC(=O)c2cn(C)c3ccccc23)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate?
The InChIKey is HWZOEUKCOULSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-12-8-17(23(26)27)18(28-3)9-15(12)21-19(24)11-29-20(25)14-10-22(2)16-7-5-4-6-13(14)16/h4-10H,11H2,1-3H3,(H,21,24).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate is sourced from PubChem (CID 18776515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).