[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate

C19H17N3O5 — CID 55385435

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
SMILESCC(OC(=O)c1cn(C)c2ccccc12)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5/c1-12(18(23)20-13-6-5-7-14(10-13)22(25)26)27-19(24)16-11-21(2)17-9-4-3-8-15(16)17/h3-12H,1-2H3,(H,20,23)
InChIKeyPATFQOOLQVVDGC-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.27
Rot. Bonds5

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate (PubChem CID 55385435) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
PubChem CID55385435
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
SMILESCC(OC(=O)c1cn(C)c2ccccc12)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5/c1-12(18(23)20-13-6-5-7-14(10-13)22(25)26)27-19(24)16-11-21(2)17-9-4-3-8-15(16)17/h3-12H,1-2H3,(H,20,23)
InChIKeyPATFQOOLQVVDGC-UHFFFAOYSA-N
XLogP3.27
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.27
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

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 8816900
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46806597
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2445849
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5161556
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55312104
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326225
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 7779372
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate (CID 55385435) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate is CC(OC(=O)c1cn(C)c2ccccc12)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate?
The InChIKey is PATFQOOLQVVDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-12(18(23)20-13-6-5-7-14(10-13)22(25)26)27-19(24)16-11-21(2)17-9-4-3-8-15(16)17/h3-12H,1-2H3,(H,20,23).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate is sourced from PubChem (CID 55385435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).