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

C20H17N3O3 — CID 87271783

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

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol (PubChem CID 87271783) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol.

Molecular Properties

• Compound Name: 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol
• PubChem CID: 87271783
• Molecular Formula: C20H17N3O3
• Molecular Weight: 347.37 g/mol
• Exact Mass: 347.13
• IUPAC Name: 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol
• SMILES: Cc1noc(C)c1-c1c(-c2ccc(O)cc2)c2ccccc2n1/C=N/O
• InChI: InChI=1S/C20H17N3O3/c1-12-18(13(2)26-22-12)20-19(14-7-9-15(24)10-8-14)16-5-3-4-6-17(16)23(20)11-21-25/h3-11,24-25H,1-2H3/b21-11+
• InChIKey: JWXPIMLXTDFJOB-SRZZPIQSSA-N
• XLogP: 4.55
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.37
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
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 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol?

The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol (CID 87271783) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol.

What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol?

The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol is Cc1noc(C)c1-c1c(-c2ccc(O)cc2)c2ccccc2n1/C=N/O.

What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol?

The InChIKey is JWXPIMLXTDFJOB-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-12-18(13(2)26-22-12)20-19(14-7-9-15(24)10-8-14)16-5-3-4-6-17(16)23(20)11-21-25/h3-11,24-25H,1-2H3/b21-11+.

What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol?

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol has a molecular weight of 347.37 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol is sourced from PubChem (CID 87271783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).