1-[(3,5-dimethylphenyl)methyl]-7-nitroindole

C17H16N2O2 — CID 114936071

IUPAC1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
SMILESCc1cc(C)cc(Cn2ccc3cccc([N+](=O)[O-])c32)c1
InChIInChI=1S/C17H16N2O2/c1-12-8-13(2)10-14(9-12)11-18-7-6-15-4-3-5-16(17(15)18)19(20)21/h3-10H,11H2,1-2H3
InChIKeyRELMRHSUKMLTLV-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.21
Rot. Bonds3

About 1-[(3,5-dimethylphenyl)methyl]-7-nitroindole

1-[(3,5-dimethylphenyl)methyl]-7-nitroindole (PubChem CID 114936071) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-7-nitroindole.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
PubChem CID114936071
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
SMILESCc1cc(C)cc(Cn2ccc3cccc([N+](=O)[O-])c32)c1
InChIInChI=1S/C17H16N2O2/c1-12-8-13(2)10-14(9-12)11-18-7-6-15-4-3-5-16(17(15)18)19(20)21/h3-10H,11H2,1-2H3
InChIKeyRELMRHSUKMLTLV-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

1-[(5-methyl-3-pyridinyl)methyl]-7-nitroindole
CID 102879264
1-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
CID 105375371
1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole
CID 114936188
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
1-[(2,5-dichlorophenyl)methyl]-7-nitroindole
CID 114936220
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
CID 114935542
potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
CID 114936019
1-but-3-enyl-7-nitroindole
CID 114936238
1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole
CID 114936134
2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole
CID 75469975
1-(3-methylsulfonylpropyl)-7-nitroindole
CID 115874242

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-7-nitroindole?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-7-nitroindole (CID 114936071) is 1-[(3,5-dimethylphenyl)methyl]-7-nitroindole.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-7-nitroindole?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-7-nitroindole is Cc1cc(C)cc(Cn2ccc3cccc([N+](=O)[O-])c32)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-7-nitroindole?
The InChIKey is RELMRHSUKMLTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12-8-13(2)10-14(9-12)11-18-7-6-15-4-3-5-16(17(15)18)19(20)21/h3-10H,11H2,1-2H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-7-nitroindole?
1-[(3,5-dimethylphenyl)methyl]-7-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-[(3,5-dimethylphenyl)methyl]-7-nitroindole is sourced from PubChem (CID 114936071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).