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

C18H15N3O5 — CID 7492898

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H15N3O5/c1-11-6-7-12(21(24)25)8-16(11)20-17(22)10-26-18(23)14-9-19-15-5-3-2-4-13(14)15/h2-9,19H,10H2,1H3,(H,20,22)
InChIKeyOGXMMAWNQNMVPL-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.18
Rot. Bonds5

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

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate (PubChem CID 7492898) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
PubChem CID7492898
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H15N3O5/c1-11-6-7-12(21(24)25)8-16(11)20-17(22)10-26-18(23)14-9-19-15-5-3-2-4-13(14)15/h2-9,19H,10H2,1H3,(H,20,22)
InChIKeyOGXMMAWNQNMVPL-UHFFFAOYSA-N
XLogP3.18
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.18
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] 2-methyl-1H-indole-3-carboxylate
CID 27047866
[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] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820535
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492820
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987122
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012277
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888845
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
CID 33049660

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate (CID 7492898) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate?
The InChIKey is OGXMMAWNQNMVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-11-6-7-12(21(24)25)8-16(11)20-17(22)10-26-18(23)14-9-19-15-5-3-2-4-13(14)15/h2-9,19H,10H2,1H3,(H,20,22).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 3.18, 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] 1H-indole-3-carboxylate is sourced from PubChem (CID 7492898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).