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

C14H12BrClN2O3S — CID 69182914

IUPAC4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1cc(CCl)c2cc(Br)ccc21
InChIInChI=1S/C14H12BrClN2O3S/c1-8-14(9(2)21-17-8)22(19,20)18-7-10(6-16)12-5-11(15)3-4-13(12)18/h3-5,7H,6H2,1-2H3
InChIKeyHPBSFOQYRYAZOB-UHFFFAOYSA-N
MW403.69 g/mol
LogP3.98
Rot. Bonds3

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

4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 69182914) has the molecular formula C14H12BrClN2O3S and a molecular weight of 403.69 g/mol. Its IUPAC name is 4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID69182914
Molecular FormulaC14H12BrClN2O3S
Molecular Weight403.69 g/mol
Exact Mass401.94
IUPAC Name4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1cc(CCl)c2cc(Br)ccc21
InChIInChI=1S/C14H12BrClN2O3S/c1-8-14(9(2)21-17-8)22(19,20)18-7-10(6-16)12-5-11(15)3-4-13(12)18/h3-5,7H,6H2,1-2H3
InChIKeyHPBSFOQYRYAZOB-UHFFFAOYSA-N
XLogP3.98
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.69
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 49655624
4-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 24743698
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 19615363
N-[1-(1H-indol-3-yl)propan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3810766
2-[(Z)-1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]indol-3-yl]ethylideneamino]guanidine
CID 10474545
3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-oxazole
CID 24743697
4-(5-Bromoindol-1-yl)sulfonyl-3,5-dimethyl-1,2-oxazole
CID 66852281
3,5-Dimethyl-4-(5-nitroindol-1-yl)sulfonyl-1,2-oxazole
CID 66852323
4-[3-(Chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 66852527
4-(5-Chloroindol-1-yl)sulfonyl-3,5-dimethyl-1,2-oxazole
CID 66852712
4-[3-(Chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 69184352
4-[5-Chloro-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 69184790

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 69182914) is 4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)n1cc(CCl)c2cc(Br)ccc21.
What is the InChIKey of 4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is HPBSFOQYRYAZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3S/c1-8-14(9(2)21-17-8)22(19,20)18-7-10(6-16)12-5-11(15)3-4-13(12)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 403.69 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-3-(chloromethyl)indol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 69182914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).