4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile

C26H21FN6O3 — CID 122180754

IUPAC4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile
SMILESCC1=NOC(=O)/C1=C/c1c(COCc2cn(Cc3ccc(C#N)cc3)nn2)n(C)c2ccc(F)cc12
InChIInChI=1S/C26H21FN6O3/c1-16-21(26(34)36-30-16)10-23-22-9-19(27)7-8-24(22)32(2)25(23)15-35-14-20-13-33(31-29-20)12-18-5-3-17(11-28)4-6-18/h3-10,13H,12,14-15H2,1-2H3/b21-10+
InChIKeyVBZCKCFHZBBJJC-UFFVCSGVSA-N
MW484.49 g/mol
LogP3.86
Rot. Bonds7

About 4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile

4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 122180754) has the molecular formula C26H21FN6O3 and a molecular weight of 484.49 g/mol. Its IUPAC name is 4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile
PubChem CID122180754
Molecular FormulaC26H21FN6O3
Molecular Weight484.49 g/mol
Exact Mass484.17
IUPAC Name4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile
SMILESCC1=NOC(=O)/C1=C/c1c(COCc2cn(Cc3ccc(C#N)cc3)nn2)n(C)c2ccc(F)cc12
InChIInChI=1S/C26H21FN6O3/c1-16-21(26(34)36-30-16)10-23-22-9-19(27)7-8-24(22)32(2)25(23)15-35-14-20-13-33(31-29-20)12-18-5-3-17(11-28)4-6-18/h3-10,13H,12,14-15H2,1-2H3/b21-10+
InChIKeyVBZCKCFHZBBJJC-UFFVCSGVSA-N
XLogP3.86
TPSA107.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile (CID 122180754) is 4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile is CC1=NOC(=O)/C1=C/c1c(COCc2cn(Cc3ccc(C#N)cc3)nn2)n(C)c2ccc(F)cc12.
What is the InChIKey of 4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is VBZCKCFHZBBJJC-UFFVCSGVSA-N. The full InChI is InChI=1S/C26H21FN6O3/c1-16-21(26(34)36-30-16)10-23-22-9-19(27)7-8-24(22)32(2)25(23)15-35-14-20-13-33(31-29-20)12-18-5-3-17(11-28)4-6-18/h3-10,13H,12,14-15H2,1-2H3/b21-10+.
What are the key properties of 4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile?
4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 484.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 122180754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).