methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate

C13H12N2O5 — CID 14956386

IUPACmethyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1ccc(OC)c2[nH]cc(/C=C/[N+](=O)[O-])c12
InChIInChI=1S/C13H12N2O5/c1-19-10-4-3-9(13(16)20-2)11-8(5-6-15(17)18)7-14-12(10)11/h3-7,14H,1-2H3/b6-5+
InChIKeyZZSZLKGUQDAJET-AATRIKPKSA-N
MW276.25 g/mol
LogP2.21
Rot. Bonds4

About methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate

methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate (PubChem CID 14956386) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
PubChem CID14956386
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Namemethyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1ccc(OC)c2[nH]cc(/C=C/[N+](=O)[O-])c12
InChIInChI=1S/C13H12N2O5/c1-19-10-4-3-9(13(16)20-2)11-8(5-6-15(17)18)7-14-12(10)11/h3-7,14H,1-2H3/b6-5+
InChIKeyZZSZLKGUQDAJET-AATRIKPKSA-N
XLogP2.21
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
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

4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 168946965
ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate
CID 54059630
4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide
CID 67994651
4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole
CID 21071471
1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene
CID 131885427
methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate
CID 19734234
methyl 7-methoxy-1H-indole-4-carboxylate
CID 11020003
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
methyl 2-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
CID 23559700
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
3-chloro-1,2-dimethoxy-4-(2-nitroethenyl)benzene
CID 54212872
methyl 7-methoxy-1H-benzimidazole-4-carboxylate
CID 22663455

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate (CID 14956386) is methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate is COC(=O)c1ccc(OC)c2[nH]cc(/C=C/[N+](=O)[O-])c12.
What is the InChIKey of methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate?
The InChIKey is ZZSZLKGUQDAJET-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-19-10-4-3-9(13(16)20-2)11-8(5-6-15(17)18)7-14-12(10)11/h3-7,14H,1-2H3/b6-5+.
What are the key properties of methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate?
methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 14956386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).