2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone

C17H14BrNOS — CID 127031657

IUPAC2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CSCc1ccc(Br)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H14BrNOS/c18-13-7-5-12(6-8-13)10-21-11-17(20)15-9-19-16-4-2-1-3-14(15)16/h1-9,19H,10-11H2
InChIKeyIEOUVPGEEKRZPN-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.05
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone

2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 127031657) has the molecular formula C17H14BrNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID127031657
Molecular FormulaC17H14BrNOS
Molecular Weight360.28 g/mol
Exact Mass359.00
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CSCc1ccc(Br)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H14BrNOS/c18-13-7-5-12(6-8-13)10-21-11-17(20)15-9-19-16-4-2-1-3-14(15)16/h1-9,19H,10-11H2
InChIKeyIEOUVPGEEKRZPN-UHFFFAOYSA-N
XLogP5.05
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
2-(4-fluorophenyl)-1-(1H-indol-3-yl)ethanone
CID 43339236
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
N-(4-bromophenyl)-1H-indole-3-carboxamide
CID 43082523
1-(1H-indol-3-yl)-3-methoxypropan-1-one
CID 163900089
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
[2-(1H-indol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2453041
[2-(1H-indol-3-yl)-2-oxoethyl]phosphonic acid
CID 102129257
4-(1H-indol-3-yl)-N,N-dimethyl-4-oxobutanamide
CID 4999074
1-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 913151
1-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 115569352
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 3362624

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone (CID 127031657) is 2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone is O=C(CSCc1ccc(Br)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is IEOUVPGEEKRZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNOS/c18-13-7-5-12(6-8-13)10-21-11-17(20)15-9-19-16-4-2-1-3-14(15)16/h1-9,19H,10-11H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 360.28 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 127031657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).