1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone

C17H14BrNO2S — CID 155421291

IUPAC1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)c1[nH]c2ccccc2c1Sc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO2S/c1-21-10-15(20)16-17(13-4-2-3-5-14(13)19-16)22-12-8-6-11(18)7-9-12/h2-9,19H,10H2,1H3
InChIKeyNMSWGWAUBZPAKN-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.91
Rot. Bonds5

About 1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone

1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone (PubChem CID 155421291) has the molecular formula C17H14BrNO2S and a molecular weight of 376.28 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone
PubChem CID155421291
Molecular FormulaC17H14BrNO2S
Molecular Weight376.28 g/mol
Exact Mass374.99
IUPAC Name1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)c1[nH]c2ccccc2c1Sc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO2S/c1-21-10-15(20)16-17(13-4-2-3-5-14(13)19-16)22-12-8-6-11(18)7-9-12/h2-9,19H,10H2,1H3
InChIKeyNMSWGWAUBZPAKN-UHFFFAOYSA-N
XLogP4.91
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone (CID 155421291) is 1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone is COCC(=O)c1[nH]c2ccccc2c1Sc1ccc(Br)cc1.
What is the InChIKey of 1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone?
The InChIKey is NMSWGWAUBZPAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2S/c1-21-10-15(20)16-17(13-4-2-3-5-14(13)19-16)22-12-8-6-11(18)7-9-12/h2-9,19H,10H2,1H3.
What are the key properties of 1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone?
1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone has a molecular weight of 376.28 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)sulfanyl-1H-indol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 155421291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).