1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone

C25H23NO3S — CID 1376895

IUPAC1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone
SMILESCOc1ccc(-n2c(CSCc3ccccc3)c(C(C)=O)c3cc(O)ccc32)cc1
InChIInChI=1S/C25H23NO3S/c1-17(27)25-22-14-20(28)10-13-23(22)26(19-8-11-21(29-2)12-9-19)24(25)16-30-15-18-6-4-3-5-7-18/h3-14,28H,15-16H2,1-2H3
InChIKeyWBSKTZYSJCPRQW-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.98
Rot. Bonds7

About 1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone

1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone (PubChem CID 1376895) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone
PubChem CID1376895
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone
SMILESCOc1ccc(-n2c(CSCc3ccccc3)c(C(C)=O)c3cc(O)ccc32)cc1
InChIInChI=1S/C25H23NO3S/c1-17(27)25-22-14-20(28)10-13-23(22)26(19-8-11-21(29-2)12-9-19)24(25)16-30-15-18-6-4-3-5-7-18/h3-14,28H,15-16H2,1-2H3
InChIKeyWBSKTZYSJCPRQW-UHFFFAOYSA-N
XLogP5.98
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone?
The IUPAC name of 1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone (CID 1376895) is 1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone?
The canonical SMILES for 1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone is COc1ccc(-n2c(CSCc3ccccc3)c(C(C)=O)c3cc(O)ccc32)cc1.
What is the InChIKey of 1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone?
The InChIKey is WBSKTZYSJCPRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-17(27)25-22-14-20(28)10-13-23(22)26(19-8-11-21(29-2)12-9-19)24(25)16-30-15-18-6-4-3-5-7-18/h3-14,28H,15-16H2,1-2H3.
What are the key properties of 1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone?
1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone has a molecular weight of 417.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfanylmethyl)-5-hydroxy-1-(4-methoxyphenyl)indol-3-yl]ethanone is sourced from PubChem (CID 1376895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).