1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone

C21H19NO2S — CID 23658703

IUPAC1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(SCC#CCOc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C21H19NO2S/c1-16-9-11-18(12-10-16)24-13-5-6-14-25-21-15-22(17(2)23)20-8-4-3-7-19(20)21/h3-4,7-12,15H,13-14H2,1-2H3
InChIKeyRMRHRYZFACIYER-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.78
Rot. Bonds4

About 1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone

1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone (PubChem CID 23658703) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone
PubChem CID23658703
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(SCC#CCOc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C21H19NO2S/c1-16-9-11-18(12-10-16)24-13-5-6-14-25-21-15-22(17(2)23)20-8-4-3-7-19(20)21/h3-4,7-12,15H,13-14H2,1-2H3
InChIKeyRMRHRYZFACIYER-UHFFFAOYSA-N
XLogP4.78
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone (CID 23658703) is 1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone is CC(=O)n1cc(SCC#CCOc2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone?
The InChIKey is RMRHRYZFACIYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-16-9-11-18(12-10-16)24-13-5-6-14-25-21-15-22(17(2)23)20-8-4-3-7-19(20)21/h3-4,7-12,15H,13-14H2,1-2H3.
What are the key properties of 1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone?
1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone has a molecular weight of 349.46 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone is sourced from PubChem (CID 23658703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).