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

C12H12N2O3 — CID 168946965

IUPAC4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole
SMILESCOc1ccc(C)c2[nH]cc(/C=C/[N+](=O)[O-])c12
InChIInChI=1S/C12H12N2O3/c1-8-3-4-10(17-2)11-9(5-6-14(15)16)7-13-12(8)11/h3-7,13H,1-2H3/b6-5+
InChIKeyVIJIOBXAGURWKS-AATRIKPKSA-N
MW232.24 g/mol
LogP2.73
Rot. Bonds3

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

4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole (PubChem CID 168946965) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole.

Molecular Properties

Compound Name4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole
PubChem CID168946965
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole
SMILESCOc1ccc(C)c2[nH]cc(/C=C/[N+](=O)[O-])c12
InChIInChI=1S/C12H12N2O3/c1-8-3-4-10(17-2)11-9(5-6-14(15)16)7-13-12(8)11/h3-7,13H,1-2H3/b6-5+
InChIKeyVIJIOBXAGURWKS-AATRIKPKSA-N
XLogP2.73
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
CID 14956386
1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene
CID 131885427
4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole
CID 21071471
2-methoxy-4-methyl-1-[(E)-2-nitroethenyl]benzene
CID 15128232
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
3-chloro-1,2-dimethoxy-4-(2-nitroethenyl)benzene
CID 54212872
(E)-3-(7-chloro-4-methoxy-1H-indol-3-yl)prop-2-enoic acid
CID 82499377
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164
ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate
CID 54059630
4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide
CID 67994651
6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran
CID 5383479

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole?
The IUPAC name of 4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole (CID 168946965) is 4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole.
What is the SMILES notation for 4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole?
The canonical SMILES for 4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole is COc1ccc(C)c2[nH]cc(/C=C/[N+](=O)[O-])c12.
What is the InChIKey of 4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole?
The InChIKey is VIJIOBXAGURWKS-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-3-4-10(17-2)11-9(5-6-14(15)16)7-13-12(8)11/h3-7,13H,1-2H3/b6-5+.
What are the key properties of 4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole?
4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole has a molecular weight of 232.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole is sourced from PubChem (CID 168946965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).