1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one

C20H18BrNOS — CID 162403810

IUPAC1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one
SMILESCCSC(=CC(=O)c1ccc(Br)cc1)c1cn(C)c2ccccc12
InChIInChI=1S/C20H18BrNOS/c1-3-24-20(12-19(23)14-8-10-15(21)11-9-14)17-13-22(2)18-7-5-4-6-16(17)18/h4-13H,3H2,1-2H3
InChIKeyIOAKQVDGCAJRFB-UHFFFAOYSA-N
MW400.34 g/mol
LogP5.92
Rot. Bonds5

About 1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one

1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one (PubChem CID 162403810) has the molecular formula C20H18BrNOS and a molecular weight of 400.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one
PubChem CID162403810
Molecular FormulaC20H18BrNOS
Molecular Weight400.34 g/mol
Exact Mass399.03
IUPAC Name1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one
SMILESCCSC(=CC(=O)c1ccc(Br)cc1)c1cn(C)c2ccccc12
InChIInChI=1S/C20H18BrNOS/c1-3-24-20(12-19(23)14-8-10-15(21)11-9-14)17-13-22(2)18-7-5-4-6-16(17)18/h4-13H,3H2,1-2H3
InChIKeyIOAKQVDGCAJRFB-UHFFFAOYSA-N
XLogP5.92
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.34
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one (CID 162403810) is 1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one is CCSC(=CC(=O)c1ccc(Br)cc1)c1cn(C)c2ccccc12.
What is the InChIKey of 1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one?
The InChIKey is IOAKQVDGCAJRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNOS/c1-3-24-20(12-19(23)14-8-10-15(21)11-9-14)17-13-22(2)18-7-5-4-6-16(17)18/h4-13H,3H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one?
1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one has a molecular weight of 400.34 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 162403810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).