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

C18H15N3O5 — CID 8816265

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C18H15N3O5/c1-20-10-15(14-4-2-3-5-16(14)20)18(23)26-11-17(22)19-12-6-8-13(9-7-12)21(24)25/h2-10H,11H2,1H3,(H,19,22)
InChIKeyLRJHSEDOLVXOTD-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.88
Rot. Bonds5

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

[2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate (PubChem CID 8816265) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
PubChem CID8816265
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C18H15N3O5/c1-20-10-15(14-4-2-3-5-16(14)20)18(23)26-11-17(22)19-12-6-8-13(9-7-12)21(24)25/h2-10H,11H2,1H3,(H,19,22)
InChIKeyLRJHSEDOLVXOTD-UHFFFAOYSA-N
XLogP2.88
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] 1-methylindole-3-carboxylate
CID 18776515
[2-(2,6-diethylanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816197
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568558
[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066025
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816511
[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009930
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816055
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 18776513
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-(cyclooctylamino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 27571304

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate (CID 8816265) is [2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate is Cn1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate?
The InChIKey is LRJHSEDOLVXOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-20-10-15(14-4-2-3-5-16(14)20)18(23)26-11-17(22)19-12-6-8-13(9-7-12)21(24)25/h2-10H,11H2,1H3,(H,19,22).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate?
[2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate is sourced from PubChem (CID 8816265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).