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

C14H12Cl2N2O3S — CID 69184790

IUPAC4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1cc(CCl)c2cc(Cl)ccc21
InChIInChI=1S/C14H12Cl2N2O3S/c1-8-14(9(2)21-17-8)22(19,20)18-7-10(6-15)12-5-11(16)3-4-13(12)18/h3-5,7H,6H2,1-2H3
InChIKeyHSXSAOTWMKDPQM-UHFFFAOYSA-N
MW359.23 g/mol
LogP3.88
Rot. Bonds3

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

4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 69184790) has the molecular formula C14H12Cl2N2O3S and a molecular weight of 359.23 g/mol. Its IUPAC name is 4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID69184790
Molecular FormulaC14H12Cl2N2O3S
Molecular Weight359.23 g/mol
Exact Mass357.99
IUPAC Name4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1cc(CCl)c2cc(Cl)ccc21
InChIInChI=1S/C14H12Cl2N2O3S/c1-8-14(9(2)21-17-8)22(19,20)18-7-10(6-15)12-5-11(16)3-4-13(12)18/h3-5,7H,6H2,1-2H3
InChIKeyHSXSAOTWMKDPQM-UHFFFAOYSA-N
XLogP3.88
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.88
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-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 69184790) is 4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)n1cc(CCl)c2cc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is HSXSAOTWMKDPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3S/c1-8-14(9(2)21-17-8)22(19,20)18-7-10(6-15)12-5-11(16)3-4-13(12)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 359.23 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 69184790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).