5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole

C13H14N2O3 — CID 77469691

IUPAC5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole
SMILESCOc1ccc2c(c1)c(C=C[N+](=O)[O-])c(C)n2C
InChIInChI=1S/C13H14N2O3/c1-9-11(6-7-15(16)17)12-8-10(18-3)4-5-13(12)14(9)2/h4-8H,1-3H3
InChIKeyXWLYNLPDTWBMRZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.74
Rot. Bonds3

About 5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole

5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole (PubChem CID 77469691) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole.

Molecular Properties

Compound Name5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole
PubChem CID77469691
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole
SMILESCOc1ccc2c(c1)c(C=C[N+](=O)[O-])c(C)n2C
InChIInChI=1S/C13H14N2O3/c1-9-11(6-7-15(16)17)12-8-10(18-3)4-5-13(12)14(9)2/h4-8H,1-3H3
InChIKeyXWLYNLPDTWBMRZ-UHFFFAOYSA-N
XLogP2.74
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole?
The IUPAC name of 5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole (CID 77469691) is 5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole.
What is the SMILES notation for 5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole?
The canonical SMILES for 5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole is COc1ccc2c(c1)c(C=C[N+](=O)[O-])c(C)n2C.
What is the InChIKey of 5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole?
The InChIKey is XWLYNLPDTWBMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-11(6-7-15(16)17)12-8-10(18-3)4-5-13(12)14(9)2/h4-8H,1-3H3.
What are the key properties of 5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole?
5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole has a molecular weight of 246.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole is sourced from PubChem (CID 77469691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).