[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate

C19H17N3O5 — CID 27047866

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C19H17N3O5/c1-11-7-8-13(22(25)26)9-16(11)21-17(23)10-27-19(24)18-12(2)20-15-6-4-3-5-14(15)18/h3-9,20H,10H2,1-2H3,(H,21,23)
InChIKeyFJOIYOIMYSHIGL-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.49
Rot. Bonds5

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate (PubChem CID 27047866) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate
PubChem CID27047866
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C19H17N3O5/c1-11-7-8-13(22(25)26)9-16(11)21-17(23)10-27-19(24)18-12(2)20-15-6-4-3-5-14(15)18/h3-9,20H,10H2,1-2H3,(H,21,23)
InChIKeyFJOIYOIMYSHIGL-UHFFFAOYSA-N
XLogP3.49
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492898
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373392
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229794
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820535
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2541117
methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7763962

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate (CID 27047866) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate?
The InChIKey is FJOIYOIMYSHIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-11-7-8-13(22(25)26)9-16(11)21-17(23)10-27-19(24)18-12(2)20-15-6-4-3-5-14(15)18/h3-9,20H,10H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 27047866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).