ethyl 1-(2-nitrophenyl)indole-3-carboxylate

C17H14N2O4 — CID 102028903

IUPACethyl 1-(2-nitrophenyl)indole-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C17H14N2O4/c1-2-23-17(20)13-11-18(14-8-4-3-7-12(13)14)15-9-5-6-10-16(15)19(21)22/h3-11H,2H2,1H3
InChIKeyIUOTYJGYCYRVHO-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.72
Rot. Bonds4

About ethyl 1-(2-nitrophenyl)indole-3-carboxylate

ethyl 1-(2-nitrophenyl)indole-3-carboxylate (PubChem CID 102028903) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl 1-(2-nitrophenyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-nitrophenyl)indole-3-carboxylate
PubChem CID102028903
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Nameethyl 1-(2-nitrophenyl)indole-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C17H14N2O4/c1-2-23-17(20)13-11-18(14-8-4-3-7-12(13)14)15-9-5-6-10-16(15)19(21)22/h3-11H,2H2,1H3
InChIKeyIUOTYJGYCYRVHO-UHFFFAOYSA-N
XLogP3.72
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
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

[(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate
CID 126609875
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate
CID 70085916
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate
CID 59324816
ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 139629760
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 734639
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
CID 150903847
sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate
CID 134113066

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-nitrophenyl)indole-3-carboxylate?
The IUPAC name of ethyl 1-(2-nitrophenyl)indole-3-carboxylate (CID 102028903) is ethyl 1-(2-nitrophenyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-nitrophenyl)indole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-nitrophenyl)indole-3-carboxylate is CCOC(=O)c1cn(-c2ccccc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of ethyl 1-(2-nitrophenyl)indole-3-carboxylate?
The InChIKey is IUOTYJGYCYRVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-2-23-17(20)13-11-18(14-8-4-3-7-12(13)14)15-9-5-6-10-16(15)19(21)22/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(2-nitrophenyl)indole-3-carboxylate?
ethyl 1-(2-nitrophenyl)indole-3-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-nitrophenyl)indole-3-carboxylate is sourced from PubChem (CID 102028903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).