4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

C14H13ClN2O3S — CID 66852527

IUPAC4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1cc(CCl)c2ccccc21
InChIInChI=1S/C14H13ClN2O3S/c1-9-14(10(2)20-16-9)21(18,19)17-8-11(7-15)12-5-3-4-6-13(12)17/h3-6,8H,7H2,1-2H3
InChIKeyPSFBZPYTRTZAFH-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.22
Rot. Bonds3

About 4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 66852527) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID66852527
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1cc(CCl)c2ccccc21
InChIInChI=1S/C14H13ClN2O3S/c1-9-14(10(2)20-16-9)21(18,19)17-8-11(7-15)12-5-3-4-6-13(12)17/h3-6,8H,7H2,1-2H3
InChIKeyPSFBZPYTRTZAFH-UHFFFAOYSA-N
XLogP3.22
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 66852527) is 4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)n1cc(CCl)c2ccccc21.
What is the InChIKey of 4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is PSFBZPYTRTZAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-9-14(10(2)20-16-9)21(18,19)17-8-11(7-15)12-5-3-4-6-13(12)17/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 324.79 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 66852527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).