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

C20H20F2N4O3 — CID 66558714

IUPAC3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
SMILESCc1noc(C)c1-c1c(-c2cc(F)c(O)cc2F)c2c(n1/C(N)=N/O)CCCC2
InChIInChI=1S/C20H20F2N4O3/c1-9-17(10(2)29-25-9)19-18(12-7-14(22)16(27)8-13(12)21)11-5-3-4-6-15(11)26(19)20(23)24-28/h7-8,27-28H,3-6H2,1-2H3,(H2,23,24)
InChIKeyCFHLPUBCWSHYTG-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.84
Rot. Bonds2

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

3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide (PubChem CID 66558714) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide.

Molecular Properties

Compound Name3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
PubChem CID66558714
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
SMILESCc1noc(C)c1-c1c(-c2cc(F)c(O)cc2F)c2c(n1/C(N)=N/O)CCCC2
InChIInChI=1S/C20H20F2N4O3/c1-9-17(10(2)29-25-9)19-18(12-7-14(22)16(27)8-13(12)21)11-5-3-4-6-15(11)26(19)20(23)24-28/h7-8,27-28H,3-6H2,1-2H3,(H2,23,24)
InChIKeyCFHLPUBCWSHYTG-UHFFFAOYSA-N
XLogP3.84
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide?
The IUPAC name of 3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide (CID 66558714) is 3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide.
What is the SMILES notation for 3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide?
The canonical SMILES for 3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide is Cc1noc(C)c1-c1c(-c2cc(F)c(O)cc2F)c2c(n1/C(N)=N/O)CCCC2.
What is the InChIKey of 3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide?
The InChIKey is CFHLPUBCWSHYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-9-17(10(2)29-25-9)19-18(12-7-14(22)16(27)8-13(12)21)11-5-3-4-6-15(11)26(19)20(23)24-28/h7-8,27-28H,3-6H2,1-2H3,(H2,23,24).
What are the key properties of 3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide?
3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide has a molecular weight of 402.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide is sourced from PubChem (CID 66558714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).