6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole

C13H14N2O5S — CID 58121222

IUPAC6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole
SMILESCc1cc2c(cc1[N+](=O)[O-])cc(C1(C)CO1)n2S(C)(=O)=O
InChIInChI=1S/C13H14N2O5S/c1-8-4-11-9(5-10(8)15(16)17)6-12(13(2)7-20-13)14(11)21(3,18)19/h4-6H,7H2,1-3H3
InChIKeyVZDRRGOBBGJPMB-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.91
Rot. Bonds3

About 6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole

6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole (PubChem CID 58121222) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole.

Molecular Properties

Compound Name6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole
PubChem CID58121222
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole
SMILESCc1cc2c(cc1[N+](=O)[O-])cc(C1(C)CO1)n2S(C)(=O)=O
InChIInChI=1S/C13H14N2O5S/c1-8-4-11-9(5-10(8)15(16)17)6-12(13(2)7-20-13)14(11)21(3,18)19/h4-6H,7H2,1-3H3
InChIKeyVZDRRGOBBGJPMB-UHFFFAOYSA-N
XLogP1.91
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.91
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole 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 6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole?
The IUPAC name of 6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole (CID 58121222) is 6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole.
What is the SMILES notation for 6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole?
The canonical SMILES for 6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole is Cc1cc2c(cc1[N+](=O)[O-])cc(C1(C)CO1)n2S(C)(=O)=O.
What is the InChIKey of 6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole?
The InChIKey is VZDRRGOBBGJPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8-4-11-9(5-10(8)15(16)17)6-12(13(2)7-20-13)14(11)21(3,18)19/h4-6H,7H2,1-3H3.
What are the key properties of 6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole?
6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole has a molecular weight of 310.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-methyloxiran-2-yl)-1-methylsulfonyl-5-nitroindole is sourced from PubChem (CID 58121222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).