1-[(2,6-dimethylphenyl)methyl]-4-nitroindole

C17H16N2O2 — CID 115651038

IUPAC1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
SMILESCc1cccc(C)c1Cn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C17H16N2O2/c1-12-5-3-6-13(2)15(12)11-18-10-9-14-16(18)7-4-8-17(14)19(20)21/h3-10H,11H2,1-2H3
InChIKeyXNQCDFWMRNFULC-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.21
Rot. Bonds3

About 1-[(2,6-dimethylphenyl)methyl]-4-nitroindole

1-[(2,6-dimethylphenyl)methyl]-4-nitroindole (PubChem CID 115651038) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(2,6-dimethylphenyl)methyl]-4-nitroindole.

Molecular Properties

Compound Name1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
PubChem CID115651038
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
SMILESCc1cccc(C)c1Cn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C17H16N2O2/c1-12-5-3-6-13(2)15(12)11-18-10-9-14-16(18)7-4-8-17(14)19(20)21/h3-10H,11H2,1-2H3
InChIKeyXNQCDFWMRNFULC-UHFFFAOYSA-N
XLogP4.21
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
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

4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole
CID 115687971
3-methyl-1-(4-nitroindol-1-yl)butan-2-one
CID 79396035
1-[(3-chlorophenyl)methyl]-4-nitroindole
CID 115635423
4-[(4-nitroindol-1-yl)methyl]benzonitrile
CID 115635439
1-[(3,4-difluorophenyl)methyl]-4-nitroindole
CID 115651045
1-(4-methylpentyl)-4-nitroindole
CID 116623453
4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole
CID 116623371
4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole
CID 116623428
ethane;1-methyl-4-nitroindole
CID 143310904
4-nitro-1-[(E)-3-phenylprop-2-enyl]indole
CID 115635429
1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
CID 114531926
N-[3-(4-nitroindol-1-yl)propyl]acetamide
CID 75446448

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-4-nitroindole?
The IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-4-nitroindole (CID 115651038) is 1-[(2,6-dimethylphenyl)methyl]-4-nitroindole.
What is the SMILES notation for 1-[(2,6-dimethylphenyl)methyl]-4-nitroindole?
The canonical SMILES for 1-[(2,6-dimethylphenyl)methyl]-4-nitroindole is Cc1cccc(C)c1Cn1ccc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 1-[(2,6-dimethylphenyl)methyl]-4-nitroindole?
The InChIKey is XNQCDFWMRNFULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12-5-3-6-13(2)15(12)11-18-10-9-14-16(18)7-4-8-17(14)19(20)21/h3-10H,11H2,1-2H3.
What are the key properties of 1-[(2,6-dimethylphenyl)methyl]-4-nitroindole?
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole has a molecular weight of 280.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylphenyl)methyl]-4-nitroindole is sourced from PubChem (CID 115651038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).