3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole

C16H16N2O4S — CID 60534822

IUPAC3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CC(C)c2ccccc21
InChIInChI=1S/C16H16N2O4S/c1-11-10-17(15-7-4-3-6-13(11)15)23(21,22)16-9-5-8-14(12(16)2)18(19)20/h3-9,11H,10H2,1-2H3
InChIKeyDXYMVPKGQQYZAV-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.22
Rot. Bonds3

About 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole

3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole (PubChem CID 60534822) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole
PubChem CID60534822
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CC(C)c2ccccc21
InChIInChI=1S/C16H16N2O4S/c1-11-10-17(15-7-4-3-6-13(11)15)23(21,22)16-9-5-8-14(12(16)2)18(19)20/h3-9,11H,10H2,1-2H3
InChIKeyDXYMVPKGQQYZAV-UHFFFAOYSA-N
XLogP3.22
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole?
The IUPAC name of 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole (CID 60534822) is 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole?
The canonical SMILES for 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CC(C)c2ccccc21.
What is the InChIKey of 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole?
The InChIKey is DXYMVPKGQQYZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11-10-17(15-7-4-3-6-13(11)15)23(21,22)16-9-5-8-14(12(16)2)18(19)20/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole?
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole has a molecular weight of 332.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 60534822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).