[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C19H19N3O7S — CID 27564683

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O7S/c1-12-3-5-15(17(9-12)22(25)26)20-18(23)11-29-19(24)14-4-6-16-13(10-14)7-8-21(16)30(2,27)28/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,23)
InChIKeyWNLFFKPIAXMDCM-UHFFFAOYSA-N
MW433.44 g/mol
LogP2.02
Rot. Bonds6

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 27564683) has the molecular formula C19H19N3O7S and a molecular weight of 433.44 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID27564683
Molecular FormulaC19H19N3O7S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O7S/c1-12-3-5-15(17(9-12)22(25)26)20-18(23)11-29-19(24)14-4-6-16-13(10-14)7-8-21(16)30(2,27)28/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,23)
InChIKeyWNLFFKPIAXMDCM-UHFFFAOYSA-N
XLogP2.02
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.02
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-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061466
[2-(4-acetylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783508
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783564
[2-(4-ethylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783468
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 27564653
[2-(cyclopropylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783492
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783544
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783602
[2-(cyclopentylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783498
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783554
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991481

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 27564683) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is WNLFFKPIAXMDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7S/c1-12-3-5-15(17(9-12)22(25)26)20-18(23)11-29-19(24)14-4-6-16-13(10-14)7-8-21(16)30(2,27)28/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,23).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 433.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 27564683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).