4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol

C20H16ClN3O3 — CID 140566192

IUPAC4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol
SMILESCc1noc(C)c1-c1c(C=NO)c2c(Cl)cccc2n1-c1ccc(O)cc1
InChIInChI=1S/C20H16ClN3O3/c1-11-18(12(2)27-23-11)20-15(10-22-26)19-16(21)4-3-5-17(19)24(20)13-6-8-14(25)9-7-13/h3-10,25-26H,1-2H3
InChIKeyVTAXYERRGALCEY-UHFFFAOYSA-N
MW381.82 g/mol
LogP5.07
Rot. Bonds3

About 4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol

4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol (PubChem CID 140566192) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol.

Molecular Properties

Compound Name4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol
PubChem CID140566192
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol
SMILESCc1noc(C)c1-c1c(C=NO)c2c(Cl)cccc2n1-c1ccc(O)cc1
InChIInChI=1S/C20H16ClN3O3/c1-11-18(12(2)27-23-11)20-15(10-22-26)19-16(21)4-3-5-17(19)24(20)13-6-8-14(25)9-7-13/h3-10,25-26H,1-2H3
InChIKeyVTAXYERRGALCEY-UHFFFAOYSA-N
XLogP5.07
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.82
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-(3-Chlorophenyl)-5-hydroxy-2-methyl-1H-indol-3-yl)ethanone
CID 708055
1-[1-(2-chlorobenzyl)-5-hydroxy-2-methyl-1H-indol-3-yl]ethanone
CID 580887
4-(2-(3,5-Dimethylisoxazol-4-yl)-1h-indol-3-yl)phenol
CID 10425133
2-(3,5-Dimethylisoxazol-4-yl)-1-(2-fluoro-4-hydroxyphenyl)-1H-indole-3-carboximidamide
CID 44462999
1-(2,3-Difluoro-4-hydroxyphenyl)-2-(3,5-dimethylisoxazol-4-yl)-1H-indole-3-carbonitrile
CID 44466106
1-(2-(3,5-dimethylisoxazol-4-yl)-1-(4-hydroxyphenyl)-1H-indol-3-yl)-2,2,2-trifluoroethanone
CID 44466356
2-(3,5-Dimethyl-1,2-oxazol-4-yl)-7-fluoro-1-(4-hydroxyphenyl)indole-3-carbonitrile
CID 58378197
2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide
CID 58378210
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxyindole-3-carboximidamide
CID 58378226
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol
CID 58392042
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
CID 58392048
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
CID 58392051

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol?
The IUPAC name of 4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol (CID 140566192) is 4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol.
What is the SMILES notation for 4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol?
The canonical SMILES for 4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol is Cc1noc(C)c1-c1c(C=NO)c2c(Cl)cccc2n1-c1ccc(O)cc1.
What is the InChIKey of 4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol?
The InChIKey is VTAXYERRGALCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-11-18(12(2)27-23-11)20-15(10-22-26)19-16(21)4-3-5-17(19)24(20)13-6-8-14(25)9-7-13/h3-10,25-26H,1-2H3.
What are the key properties of 4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol?
4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol has a molecular weight of 381.82 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol is sourced from PubChem (CID 140566192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).