ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate

C13H12N2O4 — CID 54059630

IUPACethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]cc(C=C[N+](=O)[O-])c12
InChIInChI=1S/C13H12N2O4/c1-2-19-13(16)10-4-3-5-11-12(10)9(8-14-11)6-7-15(17)18/h3-8,14H,2H2,1H3
InChIKeyLYTAPBYVKHCGDT-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.59
Rot. Bonds4

About ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate

ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate (PubChem CID 54059630) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate
PubChem CID54059630
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Nameethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]cc(C=C[N+](=O)[O-])c12
InChIInChI=1S/C13H12N2O4/c1-2-19-13(16)10-4-3-5-11-12(10)9(8-14-11)6-7-15(17)18/h3-8,14H,2H2,1H3
InChIKeyLYTAPBYVKHCGDT-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-6-carboxylate
CID 67443464
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate
CID 123310892
ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550
methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
CID 14956386
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
CID 23559700
ethyl 2-methyl-1H-benzimidazole-4-carboxylate
CID 18680979
ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate
CID 10967802
ethyl 3-bromo-2-nitrobenzoate
CID 46311278

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate?
The IUPAC name of ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate (CID 54059630) is ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate is CCOC(=O)c1cccc2[nH]cc(C=C[N+](=O)[O-])c12.
What is the InChIKey of ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate?
The InChIKey is LYTAPBYVKHCGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-19-13(16)10-4-3-5-11-12(10)9(8-14-11)6-7-15(17)18/h3-8,14H,2H2,1H3.
What are the key properties of ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate?
ethyl 3-(2-nitroethenyl)-1H-indole-4-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-4-carboxylate is sourced from PubChem (CID 54059630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).