1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole

C15H13N3O6S — CID 562842

IUPAC1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2CCc3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6S/c1-10-2-4-12(5-3-10)25(23,24)16-7-6-13-14(16)8-11(17(19)20)9-15(13)18(21)22/h2-5,8-9H,6-7H2,1H3
InChIKeyICMUKAOBIWFYGK-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.56
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole

1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole (PubChem CID 562842) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole
PubChem CID562842
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2CCc3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6S/c1-10-2-4-12(5-3-10)25(23,24)16-7-6-13-14(16)8-11(17(19)20)9-15(13)18(21)22/h2-5,8-9H,6-7H2,1H3
InChIKeyICMUKAOBIWFYGK-UHFFFAOYSA-N
XLogP2.56
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole (CID 562842) is 1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole is Cc1ccc(S(=O)(=O)N2CCc3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole?
The InChIKey is ICMUKAOBIWFYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6S/c1-10-2-4-12(5-3-10)25(23,24)16-7-6-13-14(16)8-11(17(19)20)9-15(13)18(21)22/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole?
1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole has a molecular weight of 363.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4,6-dinitro-2,3-dihydroindole is sourced from PubChem (CID 562842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).