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

C20H17N3O3 — CID 87271783

IUPAC4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol
SMILESCc1noc(C)c1-c1c(-c2ccc(O)cc2)c2ccccc2n1/C=N/O
InChIInChI=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+
InChIKeyJWXPIMLXTDFJOB-SRZZPIQSSA-N
MW347.37 g/mol
LogP4.55
Rot. Bonds3

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 Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol
PubChem CID87271783
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol
SMILESCc1noc(C)c1-c1c(-c2ccc(O)cc2)c2ccccc2n1/C=N/O
InChIInChI=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+
InChIKeyJWXPIMLXTDFJOB-SRZZPIQSSA-N
XLogP4.55
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.55
H-Bond Donors ≤ 52
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 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).