2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide

C20H21FN4O3 — CID 77141480

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
SMILESCc1noc(C)c1-c1c(-c2ccc(O)cc2F)c2c(n1C(N)=NO)CCCC2
InChIInChI=1S/C20H21FN4O3/c1-10-17(11(2)28-24-10)19-18(13-8-7-12(26)9-15(13)21)14-5-3-4-6-16(14)25(19)20(22)23-27/h7-9,26-27H,3-6H2,1-2H3,(H2,22,23)
InChIKeyPEDMJEXLCXAUSA-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.70
Rot. Bonds2

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide

2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide (PubChem CID 77141480) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
PubChem CID77141480
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
SMILESCc1noc(C)c1-c1c(-c2ccc(O)cc2F)c2c(n1C(N)=NO)CCCC2
InChIInChI=1S/C20H21FN4O3/c1-10-17(11(2)28-24-10)19-18(13-8-7-12(26)9-15(13)21)14-5-3-4-6-16(14)25(19)20(22)23-27/h7-9,26-27H,3-6H2,1-2H3,(H2,22,23)
InChIKeyPEDMJEXLCXAUSA-UHFFFAOYSA-N
XLogP3.70
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
CID 66558795
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluorophenol
CID 53219249
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
CID 87274907
2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide
CID 91199984
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-5,6-dihydro-4H-cyclopenta[b]pyrrole-3-carbonitrile
CID 66558368
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-3-(4-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1-carboximidamide
CID 137060548
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
CID 87275151
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-4-(nitrosomethyl)pyrazol-1-yl]-3-fluorophenol
CID 123411651
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
4-(2,6-difluoro-3-methylphenyl)-3-fluorophenol
CID 83130296
4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide
CID 56839326
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide
CID 51347348

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide (CID 77141480) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide is Cc1noc(C)c1-c1c(-c2ccc(O)cc2F)c2c(n1C(N)=NO)CCCC2.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide?
The InChIKey is PEDMJEXLCXAUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-10-17(11(2)28-24-10)19-18(13-8-7-12(26)9-15(13)21)14-5-3-4-6-16(14)25(19)20(22)23-27/h7-9,26-27H,3-6H2,1-2H3,(H2,22,23).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide has a molecular weight of 384.41 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide is sourced from PubChem (CID 77141480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).