1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone

C17H22BrNOS — CID 169304742

IUPAC1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)Cn1cc(C(=O)CSC(C)C)c2ccc(Br)cc21
InChIInChI=1S/C17H22BrNOS/c1-11(2)8-19-9-15(17(20)10-21-12(3)4)14-6-5-13(18)7-16(14)19/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyCVTLJIJUEGEKCU-UHFFFAOYSA-N
MW368.34 g/mol
LogP5.38
Rot. Bonds6

About 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone

1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone (PubChem CID 169304742) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone
PubChem CID169304742
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC Name1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)Cn1cc(C(=O)CSC(C)C)c2ccc(Br)cc21
InChIInChI=1S/C17H22BrNOS/c1-11(2)8-19-9-15(17(20)10-21-12(3)4)14-6-5-13(18)7-16(14)19/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyCVTLJIJUEGEKCU-UHFFFAOYSA-N
XLogP5.38
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.34
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-bromo-1-(2-methylpropyl)indol-3-yl]ethanone
CID 169304816
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-oxoacetamide
CID 166911872
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]acetamide
CID 166911742
6-bromo-3-ethenyl-1-(2-methylpropyl)indole
CID 169304513
trans-(1R,2S)-2-[6-bromo-1-(2-methylpropyl)indol-3-yl]cyclopropan-1-amine
CID 166910886
1-(6-bromo-1-ethylindol-3-yl)-2-(ethylamino)propan-1-one
CID 162765499
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile
CID 169304659
6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674755
6-(2-fluorophenyl)-1-(2-methylpropyl)indole-3-carboxylic acid
CID 172674811
CID 169304928
CID 169304928
7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 145086346

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone (CID 169304742) is 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone is CC(C)Cn1cc(C(=O)CSC(C)C)c2ccc(Br)cc21.
What is the InChIKey of 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone?
The InChIKey is CVTLJIJUEGEKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-11(2)8-19-9-15(17(20)10-21-12(3)4)14-6-5-13(18)7-16(14)19/h5-7,9,11-12H,8,10H2,1-4H3.
What are the key properties of 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone?
1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone has a molecular weight of 368.34 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 169304742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).