2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone

C23H18BrNOS — CID 4199281

IUPAC2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
SMILESO=C(CSc1cn(Cc2ccc(Br)cc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C23H18BrNOS/c24-19-12-10-17(11-13-19)14-25-15-23(20-8-4-5-9-21(20)25)27-16-22(26)18-6-2-1-3-7-18/h1-13,15H,14,16H2
InChIKeyYPKNOMFXMUBFEO-UHFFFAOYSA-N
MW436.37 g/mol
LogP6.43
Rot. Bonds6

About 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone

2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone (PubChem CID 4199281) has the molecular formula C23H18BrNOS and a molecular weight of 436.37 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
PubChem CID4199281
Molecular FormulaC23H18BrNOS
Molecular Weight436.37 g/mol
Exact Mass435.03
IUPAC Name2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
SMILESO=C(CSc1cn(Cc2ccc(Br)cc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C23H18BrNOS/c24-19-12-10-17(11-13-19)14-25-15-23(20-8-4-5-9-21(20)25)27-16-22(26)18-6-2-1-3-7-18/h1-13,15H,14,16H2
InChIKeyYPKNOMFXMUBFEO-UHFFFAOYSA-N
XLogP6.43
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4141723
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4126627
3-benzhydrylsulfanyl-1-[(4-bromophenyl)methyl]indole
CID 43949210
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3-chlorophenyl)acetamide
CID 4581043
2-(1-benzylindol-3-yl)sulfanyl-N-phenylacetamide
CID 3439437
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 41049021
1-[(4-bromophenyl)methyl]indole-3-carboxamide
CID 91690104
N-(4-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4192226
2-(1-benzylindol-3-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 3621175
2-(1-benzylindol-3-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4294472
N-(4-bromophenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4608403
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone (CID 4199281) is 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone is O=C(CSc1cn(Cc2ccc(Br)cc2)c2ccccc12)c1ccccc1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone?
The InChIKey is YPKNOMFXMUBFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNOS/c24-19-12-10-17(11-13-19)14-25-15-23(20-8-4-5-9-21(20)25)27-16-22(26)18-6-2-1-3-7-18/h1-13,15H,14,16H2.
What are the key properties of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone?
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone has a molecular weight of 436.37 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 4199281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).