1-(4-methylphenyl)sulfonyl-5-nitroindole

C15H12N2O4S — CID 11954617

IUPAC1-(4-methylphenyl)sulfonyl-5-nitroindole
SMILESCc1ccc(S(=O)(=O)n2ccc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C15H12N2O4S/c1-11-2-5-14(6-3-11)22(20,21)16-9-8-12-10-13(17(18)19)4-7-15(12)16/h2-10H,1H3
InChIKeyLNSITYAYVOYMGC-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.09
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-5-nitroindole

1-(4-methylphenyl)sulfonyl-5-nitroindole (PubChem CID 11954617) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-nitroindole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-nitroindole
PubChem CID11954617
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name1-(4-methylphenyl)sulfonyl-5-nitroindole
SMILESCc1ccc(S(=O)(=O)n2ccc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C15H12N2O4S/c1-11-2-5-14(6-3-11)22(20,21)16-9-8-12-10-13(17(18)19)4-7-15(12)16/h2-10H,1H3
InChIKeyLNSITYAYVOYMGC-UHFFFAOYSA-N
XLogP3.09
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-methylphenyl)sulfonyl-5-nitroindole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-nitroindole (CID 11954617) is 1-(4-methylphenyl)sulfonyl-5-nitroindole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-nitroindole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-nitroindole is Cc1ccc(S(=O)(=O)n2ccc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-nitroindole?
The InChIKey is LNSITYAYVOYMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-11-2-5-14(6-3-11)22(20,21)16-9-8-12-10-13(17(18)19)4-7-15(12)16/h2-10H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-nitroindole?
1-(4-methylphenyl)sulfonyl-5-nitroindole has a molecular weight of 316.34 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-nitroindole is sourced from PubChem (CID 11954617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).