4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole

C20H20N2O2 — CID 67821276

IUPAC4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole
SMILESCc1ccc(C)c(Cc2cccc3[nH]c(C)c(C=C[N+](=O)[O-])c23)c1
InChIInChI=1S/C20H20N2O2/c1-13-7-8-14(2)17(11-13)12-16-5-4-6-19-20(16)18(15(3)21-19)9-10-22(23)24/h4-11,21H,12H2,1-3H3
InChIKeyMXOBPHLLCVGWFV-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.93
Rot. Bonds4

About 4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole

4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole (PubChem CID 67821276) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole
PubChem CID67821276
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole
SMILESCc1ccc(C)c(Cc2cccc3[nH]c(C)c(C=C[N+](=O)[O-])c23)c1
InChIInChI=1S/C20H20N2O2/c1-13-7-8-14(2)17(11-13)12-16-5-4-6-19-20(16)18(15(3)21-19)9-10-22(23)24/h4-11,21H,12H2,1-3H3
InChIKeyMXOBPHLLCVGWFV-UHFFFAOYSA-N
XLogP4.93
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole (CID 67821276) is 4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole is Cc1ccc(C)c(Cc2cccc3[nH]c(C)c(C=C[N+](=O)[O-])c23)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole?
The InChIKey is MXOBPHLLCVGWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13-7-8-14(2)17(11-13)12-16-5-4-6-19-20(16)18(15(3)21-19)9-10-22(23)24/h4-11,21H,12H2,1-3H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole?
4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole has a molecular weight of 320.39 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]-2-methyl-3-(2-nitroethenyl)-1H-indole is sourced from PubChem (CID 67821276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).