4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol

C20H15F2N3O3 — CID 58392042

IUPAC4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol
SMILESCc1noc(C)c1-c1c(/C=N/O)c2cc(F)c(F)cc2n1-c1ccc(O)cc1
InChIInChI=1S/C20H15F2N3O3/c1-10-19(11(2)28-24-10)20-15(9-23-27)14-7-16(21)17(22)8-18(14)25(20)12-3-5-13(26)6-4-12/h3-9,26-27H,1-2H3/b23-9+
InChIKeyFPKQPHVPAKQLTE-NUGSKGIGSA-N
MW383.35 g/mol
LogP4.69
Rot. Bonds3

About 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol (PubChem CID 58392042) has the molecular formula C20H15F2N3O3 and a molecular weight of 383.35 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol
PubChem CID58392042
Molecular FormulaC20H15F2N3O3
Molecular Weight383.35 g/mol
Exact Mass383.11
IUPAC Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol
SMILESCc1noc(C)c1-c1c(/C=N/O)c2cc(F)c(F)cc2n1-c1ccc(O)cc1
InChIInChI=1S/C20H15F2N3O3/c1-10-19(11(2)28-24-10)20-15(9-23-27)14-7-16(21)17(22)8-18(14)25(20)12-3-5-13(26)6-4-12/h3-9,26-27H,1-2H3/b23-9+
InChIKeyFPKQPHVPAKQLTE-NUGSKGIGSA-N
XLogP4.69
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol?
The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol (CID 58392042) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol?
The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol is Cc1noc(C)c1-c1c(/C=N/O)c2cc(F)c(F)cc2n1-c1ccc(O)cc1.
What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol?
The InChIKey is FPKQPHVPAKQLTE-NUGSKGIGSA-N. The full InChI is InChI=1S/C20H15F2N3O3/c1-10-19(11(2)28-24-10)20-15(9-23-27)14-7-16(21)17(22)8-18(14)25(20)12-3-5-13(26)6-4-12/h3-9,26-27H,1-2H3/b23-9+.
What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol?
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol has a molecular weight of 383.35 g/mol, XLogP of 4.69, 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)-5,6-difluoro-3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol is sourced from PubChem (CID 58392042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).