methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate

C12H10N2O5 — CID 10849035

IUPACmethyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cn(C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H10N2O5/c1-13-6-9(11(15)12(16)19-2)8-5-7(14(17)18)3-4-10(8)13/h3-6H,1-2H3
InChIKeyZFLILMXQBYGPRI-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.44
Rot. Bonds3

About methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate

methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate (PubChem CID 10849035) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate
PubChem CID10849035
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Namemethyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cn(C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H10N2O5/c1-13-6-9(11(15)12(16)19-2)8-5-7(14(17)18)3-4-10(8)13/h3-6H,1-2H3
InChIKeyZFLILMXQBYGPRI-UHFFFAOYSA-N
XLogP1.44
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-methyl-5-nitroindol-3-yl)-2-piperidin-1-ylethane-1,2-dione
CID 68608898
1-methyl-5-nitro-N-phenylindole-3-carboxamide
CID 19375024
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
3-cyclopentyl-1-methyl-5-nitroindole
CID 118352579
9-methoxy-3,6-dinitrocarbazole
CID 155908521
2,2,2-trifluoro-1-(1-methyl-6-nitroindol-3-yl)ethanone
CID 59335033
3-methoxy-4-(1-methyl-5-nitroindole-3-carbonyl)-N-(2-methylphenyl)sulfonylbenzamide
CID 154975996
methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
CID 154721985
1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 3836810
N-(2-fluorophenyl)sulfonyl-2-methoxy-5-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
CID 162655473
(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate
CID 10662398
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate (CID 10849035) is methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1cn(C)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate?
The InChIKey is ZFLILMXQBYGPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-13-6-9(11(15)12(16)19-2)8-5-7(14(17)18)3-4-10(8)13/h3-6H,1-2H3.
What are the key properties of methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate?
methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate has a molecular weight of 262.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate is sourced from PubChem (CID 10849035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).