1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone

C16H12BrNOS — CID 82971388

IUPAC1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1Sc1cc2ccccc2[nH]1
InChIInChI=1S/C16H12BrNOS/c1-10(19)13-9-12(17)6-7-15(13)20-16-8-11-4-2-3-5-14(11)18-16/h2-9,18H,1H3
InChIKeyRYMYYOKSDQULOL-UHFFFAOYSA-N
MW346.25 g/mol
LogP5.28
Rot. Bonds3

About 1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone

1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone (PubChem CID 82971388) has the molecular formula C16H12BrNOS and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone
PubChem CID82971388
Molecular FormulaC16H12BrNOS
Molecular Weight346.25 g/mol
Exact Mass344.98
IUPAC Name1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1Sc1cc2ccccc2[nH]1
InChIInChI=1S/C16H12BrNOS/c1-10(19)13-9-12(17)6-7-15(13)20-16-8-11-4-2-3-5-14(11)18-16/h2-9,18H,1H3
InChIKeyRYMYYOKSDQULOL-UHFFFAOYSA-N
XLogP5.28
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.25
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone (CID 82971388) is 1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone is CC(=O)c1cc(Br)ccc1Sc1cc2ccccc2[nH]1.
What is the InChIKey of 1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone?
The InChIKey is RYMYYOKSDQULOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNOS/c1-10(19)13-9-12(17)6-7-15(13)20-16-8-11-4-2-3-5-14(11)18-16/h2-9,18H,1H3.
What are the key properties of 1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone?
1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone has a molecular weight of 346.25 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 82971388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).