ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate

C17H16N4O6 — CID 2812064

IUPACethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(C)on2)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C17H16N4O6/c1-4-26-17(23)15-14(18-16(22)12-7-9(2)27-19-12)11-8-10(21(24)25)5-6-13(11)20(15)3/h5-8H,4H2,1-3H3,(H,18,22)
InChIKeyTXYZJUYONKONNO-UHFFFAOYSA-N
MW372.34 g/mol
LogP2.81
Rot. Bonds5

About ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate

ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate (PubChem CID 2812064) has the molecular formula C17H16N4O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate
PubChem CID2812064
Molecular FormulaC17H16N4O6
Molecular Weight372.34 g/mol
Exact Mass372.11
IUPAC Nameethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(C)on2)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C17H16N4O6/c1-4-26-17(23)15-14(18-16(22)12-7-9(2)27-19-12)11-8-10(21(24)25)5-6-13(11)20(15)3/h5-8H,4H2,1-3H3,(H,18,22)
InChIKeyTXYZJUYONKONNO-UHFFFAOYSA-N
XLogP2.81
TPSA129.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
methyl 1,5-dimethyl-4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 95748248
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267039
ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate
CID 137098983
methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
CID 154721985
ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate
CID 11783152
ethyl 5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]furan-2-carboxylate
CID 71860945
ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 3334727
N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142
methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
CID 95749034
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate (CID 2812064) is ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(C)on2)c2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate?
The InChIKey is TXYZJUYONKONNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6/c1-4-26-17(23)15-14(18-16(22)12-7-9(2)27-19-12)11-8-10(21(24)25)5-6-13(11)20(15)3/h5-8H,4H2,1-3H3,(H,18,22).
What are the key properties of ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate?
ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate has a molecular weight of 372.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate is sourced from PubChem (CID 2812064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).