ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate

C12H13N3O4 — CID 2811093

IUPACethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate
SMILESCCOC(=O)c1c(N)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C12H13N3O4/c1-3-19-12(16)11-10(13)8-6-7(15(17)18)4-5-9(8)14(11)2/h4-6H,3,13H2,1-2H3
InChIKeyAHXILCQFCOYUEH-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.85
Rot. Bonds3

About ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate

ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate (PubChem CID 2811093) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate
PubChem CID2811093
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Nameethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate
SMILESCCOC(=O)c1c(N)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C12H13N3O4/c1-3-19-12(16)11-10(13)8-6-7(15(17)18)4-5-9(8)14(11)2/h4-6H,3,13H2,1-2H3
InChIKeyAHXILCQFCOYUEH-UHFFFAOYSA-N
XLogP1.85
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate (CID 2811093) is ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate is CCOC(=O)c1c(N)c2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate?
The InChIKey is AHXILCQFCOYUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-3-19-12(16)11-10(13)8-6-7(15(17)18)4-5-9(8)14(11)2/h4-6H,3,13H2,1-2H3.
What are the key properties of ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate?
ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-methyl-5-nitroindole-2-carboxylate is sourced from PubChem (CID 2811093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).