[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate

C18H14ClN3O5 — CID 55704015

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
SMILESCC(OC(=O)c1[nH]c2ccccc2c1Cl)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN3O5/c1-10(17(23)21-13-8-4-5-9-14(13)22(25)26)27-18(24)16-15(19)11-6-2-3-7-12(11)20-16/h2-10,20H,1H3,(H,21,23)
InChIKeyFUFRWLBGGLFJTL-UHFFFAOYSA-N
MW387.78 g/mol
LogP3.91
Rot. Bonds5

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate (PubChem CID 55704015) has the molecular formula C18H14ClN3O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
PubChem CID55704015
Molecular FormulaC18H14ClN3O5
Molecular Weight387.78 g/mol
Exact Mass387.06
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
SMILESCC(OC(=O)c1[nH]c2ccccc2c1Cl)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN3O5/c1-10(17(23)21-13-8-4-5-9-14(13)22(25)26)27-18(24)16-15(19)11-6-2-3-7-12(11)20-16/h2-10,20H,1H3,(H,21,23)
InChIKeyFUFRWLBGGLFJTL-UHFFFAOYSA-N
XLogP3.91
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.91
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

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 55703850
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 46459567
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372635
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 51726699
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278704
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009627
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009629
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate (CID 55704015) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate is CC(OC(=O)c1[nH]c2ccccc2c1Cl)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
The InChIKey is FUFRWLBGGLFJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5/c1-10(17(23)21-13-8-4-5-9-14(13)22(25)26)27-18(24)16-15(19)11-6-2-3-7-12(11)20-16/h2-10,20H,1H3,(H,21,23).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate has a molecular weight of 387.78 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 55704015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).