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

C21H19FN4O2 — CID 87343705

IUPAC3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol
SMILESCc1nn(C)c(C)c1-c1c(/C=N/O)c2ccccc2n1-c1ccc(O)cc1F
InChIInChI=1S/C21H19FN4O2/c1-12-20(13(2)25(3)24-12)21-16(11-23-28)15-6-4-5-7-18(15)26(21)19-9-8-14(27)10-17(19)22/h4-11,27-28H,1-3H3/b23-11+
InChIKeyPJBAHBWIOBPQHI-FOKLQQMPSA-N
MW378.41 g/mol
LogP4.30
Rot. Bonds3

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

3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol (PubChem CID 87343705) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol
PubChem CID87343705
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol
SMILESCc1nn(C)c(C)c1-c1c(/C=N/O)c2ccccc2n1-c1ccc(O)cc1F
InChIInChI=1S/C21H19FN4O2/c1-12-20(13(2)25(3)24-12)21-16(11-23-28)15-6-4-5-7-18(15)26(21)19-9-8-14(27)10-17(19)22/h4-11,27-28H,1-3H3/b23-11+
InChIKeyPJBAHBWIOBPQHI-FOKLQQMPSA-N
XLogP4.30
TPSA75.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.30
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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Related Compounds

2-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-methylindol-1-yl]phenol
CID 11680777
4-[3-[(E)-hydroxyiminomethyl]indol-1-yl]phenol
CID 11701565
4-[3-[(E)-hydroxyiminomethyl]-2-methylindol-1-yl]phenol
CID 11715928
4-Indazol-2-ylphenol
CID 11424354
(3Z)-3-[(2,2-diphenylhydrazinyl)methylidene]-1-methyl-1,3-dihydro-2H-indol-2-one
CID 135432755
4-[5-fluoro-3-[(Z)-hydroxyiminomethyl]-2-methylindol-1-yl]phenol
CID 11254608
4-[5-fluoro-3-[(E)-hydroxyiminomethyl]-2-methylindol-1-yl]phenol
CID 11529305
1-[(3-Fluoro-4-pyridinyl)-propylamino]-3-methylindol-5-ol
CID 19072373
4-[3-ethyl-4-[(E)-hydroxyiminomethyl]-5-(1-methylpyrrol-2-yl)pyrazol-1-yl]-2,3-difluorophenol
CID 52913185
4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol
CID 52913302
5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
CID 52914536
1-[(3-Fluoro-4-pyridinyl)-propylamino]indol-5-ol
CID 53855460

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol?
The IUPAC name of 3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol (CID 87343705) is 3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol.
What is the SMILES notation for 3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol?
The canonical SMILES for 3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol is Cc1nn(C)c(C)c1-c1c(/C=N/O)c2ccccc2n1-c1ccc(O)cc1F.
What is the InChIKey of 3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol?
The InChIKey is PJBAHBWIOBPQHI-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-12-20(13(2)25(3)24-12)21-16(11-23-28)15-6-4-5-7-18(15)26(21)19-9-8-14(27)10-17(19)22/h4-11,27-28H,1-3H3/b23-11+.
What are the key properties of 3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol?
3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol has a molecular weight of 378.41 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[(E)-hydroxyiminomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]phenol is sourced from PubChem (CID 87343705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).