ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate

C13H12N2O4 — CID 67443464

IUPACethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C=C[N+](=O)[O-])c[nH]c2c1
InChIInChI=1S/C13H12N2O4/c1-2-19-13(16)9-3-4-11-10(5-6-15(17)18)8-14-12(11)7-9/h3-8,14H,2H2,1H3
InChIKeyIPNWSOFHXKQISU-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.59
Rot. Bonds4

About ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate

ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate (PubChem CID 67443464) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate
PubChem CID67443464
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Nameethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C=C[N+](=O)[O-])c[nH]c2c1
InChIInChI=1S/C13H12N2O4/c1-2-19-13(16)9-3-4-11-10(5-6-15(17)18)8-14-12(11)7-9/h3-8,14H,2H2,1H3
InChIKeyIPNWSOFHXKQISU-UHFFFAOYSA-N
XLogP2.59
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-nitroethenyl)-1H-indole-4-carboxylate
CID 54059630
ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
CID 22627427
ethyl 3-benzoyl-1H-indole-5-carboxylate
CID 10589798
diethyl benzene-1,3-dicarboxylate
CID 12491
5-fluoro-3-(2-nitroethenyl)-1H-indole
CID 2774669
ethyl 3-propanoyl-1H-indole-5-carboxylate
CID 170857376
3-[(E)-2-nitroethenyl]-5-(2-phenylethyl)-1H-indole
CID 22419952
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 3-methylsulfinyl-1H-indole-5-carboxylate
CID 70624739
ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
CID 170857381

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate?
The IUPAC name of ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate (CID 67443464) is ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(C=C[N+](=O)[O-])c[nH]c2c1.
What is the InChIKey of ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate?
The InChIKey is IPNWSOFHXKQISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-19-13(16)9-3-4-11-10(5-6-15(17)18)8-14-12(11)7-9/h3-8,14H,2H2,1H3.
What are the key properties of ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate?
ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate is sourced from PubChem (CID 67443464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).