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

C20H16F2N4O3 — CID 91199984

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

2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide (PubChem CID 91199984) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide
• PubChem CID: 91199984
• Molecular Formula: C20H16F2N4O3
• Molecular Weight: 398.37 g/mol
• Exact Mass: 398.12
• IUPAC Name: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide
• SMILES: Cc1noc(C)c1-c1c(C(N)=NO)c2c(F)ccc(F)c2n1-c1ccc(O)cc1
• InChI: InChI=1S/C20H16F2N4O3/c1-9-15(10(2)29-25-9)19-17(20(23)24-28)16-13(21)7-8-14(22)18(16)26(19)11-3-5-12(27)6-4-11/h3-8,27-28H,1-2H3,(H2,23,24)
• InChIKey: QVYNFGJVOPTZDN-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 109.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.37
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide?

The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide (CID 91199984) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide.

What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide?

The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide is Cc1noc(C)c1-c1c(C(N)=NO)c2c(F)ccc(F)c2n1-c1ccc(O)cc1.

What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide?

The InChIKey is QVYNFGJVOPTZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-9-15(10(2)29-25-9)19-17(20(23)24-28)16-13(21)7-8-14(22)18(16)26(19)11-3-5-12(27)6-4-11/h3-8,27-28H,1-2H3,(H2,23,24).

What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide?

2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide has a molecular weight of 398.37 g/mol, XLogP of 3.98, 3 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)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide is sourced from PubChem (CID 91199984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).