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

C14H12ClN3O5S — CID 69184352

IUPAC4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1cc(CCl)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H12ClN3O5S/c1-8-14(9(2)23-16-8)24(21,22)17-7-10(6-15)12-5-11(18(19)20)3-4-13(12)17/h3-5,7H,6H2,1-2H3
InChIKeyOBEOAHLIFDFFGC-UHFFFAOYSA-N
MW369.79 g/mol
LogP3.13
Rot. Bonds4

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

4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 69184352) has the molecular formula C14H12ClN3O5S and a molecular weight of 369.79 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID69184352
Molecular FormulaC14H12ClN3O5S
Molecular Weight369.79 g/mol
Exact Mass369.02
IUPAC Name4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)n1cc(CCl)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H12ClN3O5S/c1-8-14(9(2)23-16-8)24(21,22)17-7-10(6-15)12-5-11(18(19)20)3-4-13(12)17/h3-5,7H,6H2,1-2H3
InChIKeyOBEOAHLIFDFFGC-UHFFFAOYSA-N
XLogP3.13
TPSA108.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-1,2-oxazole-4-sulfonamide
CID 11234629
US10385036, Example 30
CID 139417772
N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 49655624
3-{1-[(3,5-Dimethyl-1,2-oxazol-4-YL)sulfonyl]-1,2,3,6-tetrahydropyridin-4-YL}-1-[(3-fluorophenyl)methyl]-2-methyl-1H-indole
CID 53012555
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
3,5-dimethyl-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-1,2-oxazole
CID 24743699
1-[(2-Chloro-6-fluorophenyl)methyl]-3-{1-[(3,5-dimethyl-1,2-oxazol-4-YL)sulfonyl]-1,2,3,6-tetrahydropyridin-4-YL}-2-methyl-1H-indole
CID 53027618
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 56793255
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113083785
N-[2-(5-fluoro-1H-indol-3-yl)-2-methylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113084258
N-[2-(6-fluoro-1H-indol-3-yl)-2-methylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113084521
N-[[1-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113085118

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 69184352) is 4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)n1cc(CCl)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is OBEOAHLIFDFFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O5S/c1-8-14(9(2)23-16-8)24(21,22)17-7-10(6-15)12-5-11(18(19)20)3-4-13(12)17/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 369.79 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-5-nitroindol-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 69184352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).