4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole

C25H24FN5O2 — CID 140524395

IUPAC4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole
SMILESCc1cc(OC(F)c2coc(-c3cc4ccccc4[nH]3)n2)ccc1CCCCn1ccnn1
InChIInChI=1S/C25H24FN5O2/c1-17-14-20(10-9-18(17)6-4-5-12-31-13-11-27-30-31)33-24(26)23-16-32-25(29-23)22-15-19-7-2-3-8-21(19)28-22/h2-3,7-11,13-16,24,28H,4-6,12H2,1H3
InChIKeyXYUDHKZNSISYEX-UHFFFAOYSA-N
MW445.50 g/mol
LogP5.79
Rot. Bonds9

About 4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole

4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole (PubChem CID 140524395) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole
PubChem CID140524395
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole
SMILESCc1cc(OC(F)c2coc(-c3cc4ccccc4[nH]3)n2)ccc1CCCCn1ccnn1
InChIInChI=1S/C25H24FN5O2/c1-17-14-20(10-9-18(17)6-4-5-12-31-13-11-27-30-31)33-24(26)23-16-32-25(29-23)22-15-19-7-2-3-8-21(19)28-22/h2-3,7-11,13-16,24,28H,4-6,12H2,1H3
InChIKeyXYUDHKZNSISYEX-UHFFFAOYSA-N
XLogP5.79
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole with MolForge

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Related Compounds

N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide
CID 60151341
5-(2-fluorophenyl)-N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 60161701
5-(3-fluorophenyl)-N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 60161702
N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60162364
N-[1-[2-(6-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 126842412
N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 60161700
N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 60162365
N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60163022
N-[1-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60163155
N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-5-(3-phenylphenyl)-1,3-oxazole-4-carboxamide
CID 60163289
5-(3,4-dimethylphenyl)-N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 60163293
N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 60163419

Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole?
The IUPAC name of 4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole (CID 140524395) is 4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole.
What is the SMILES notation for 4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole?
The canonical SMILES for 4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole is Cc1cc(OC(F)c2coc(-c3cc4ccccc4[nH]3)n2)ccc1CCCCn1ccnn1.
What is the InChIKey of 4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole?
The InChIKey is XYUDHKZNSISYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-17-14-20(10-9-18(17)6-4-5-12-31-13-11-27-30-31)33-24(26)23-16-32-25(29-23)22-15-19-7-2-3-8-21(19)28-22/h2-3,7-11,13-16,24,28H,4-6,12H2,1H3.
What are the key properties of 4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole?
4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole has a molecular weight of 445.50 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-[3-methyl-4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-(1H-indol-2-yl)-1,3-oxazole is sourced from PubChem (CID 140524395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).