1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H23FN4O2S — CID 2125689

IUPAC1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c2c(CC)cccc12
InChIInChI=1S/C24H23FN4O2S/c1-3-12-29-22(14-31-18-10-8-17(25)9-11-18)27-28-24(29)32-15-21(30)20-13-26-23-16(4-2)6-5-7-19(20)23/h3,5-11,13,26H,1,4,12,14-15H2,2H3
InChIKeySAZMKYSGKLZLPN-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.20
Rot. Bonds10

About 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2125689) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2125689
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c2c(CC)cccc12
InChIInChI=1S/C24H23FN4O2S/c1-3-12-29-22(14-31-18-10-8-17(25)9-11-18)27-28-24(29)32-15-21(30)20-13-26-23-16(4-2)6-5-7-19(20)23/h3,5-11,13,26H,1,4,12,14-15H2,2H3
InChIKeySAZMKYSGKLZLPN-UHFFFAOYSA-N
XLogP5.20
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2125689) is 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c2c(CC)cccc12.
What is the InChIKey of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SAZMKYSGKLZLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-3-12-29-22(14-31-18-10-8-17(25)9-11-18)27-28-24(29)32-15-21(30)20-13-26-23-16(4-2)6-5-7-19(20)23/h3,5-11,13,26H,1,4,12,14-15H2,2H3.
What are the key properties of 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 450.54 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2125689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).