ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate

C11H10N2O5 — CID 57476196

IUPACethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(O)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C11H10N2O5/c1-2-18-11(15)8-4-6-3-7(14)5-9(13(16)17)10(6)12-8/h3-5,12,14H,2H2,1H3
InChIKeyVSKHJRTYIXCYOV-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.96
Rot. Bonds3

About ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate

ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate (PubChem CID 57476196) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
PubChem CID57476196
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Nameethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(O)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C11H10N2O5/c1-2-18-11(15)8-4-6-3-7(14)5-9(13(16)17)10(6)12-8/h3-5,12,14H,2H2,1H3
InChIKeyVSKHJRTYIXCYOV-UHFFFAOYSA-N
XLogP1.96
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.96
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

ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate
CID 57476190
ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
CID 141488624
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
ethyl 5-amino-7-methoxy-1H-indole-2-carboxylate
CID 15231750
2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate
CID 51087549
ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate
CID 133103099
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
5-bromo-7-nitro-1H-indole-2-carboxamide
CID 57476242
ethyl 7-fluoro-5-methoxy-1H-indole-2-carboxylate
CID 168946890
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488806
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate (CID 57476196) is ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(O)cc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate?
The InChIKey is VSKHJRTYIXCYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-2-18-11(15)8-4-6-3-7(14)5-9(13(16)17)10(6)12-8/h3-5,12,14H,2H2,1H3.
What are the key properties of ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate?
ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate has a molecular weight of 250.21 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 57476196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).