2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide

C25H23BrN2OS — CID 4126627

IUPAC2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2cn(Cc3ccc(Br)cc3)c3ccccc23)c1
InChIInChI=1S/C25H23BrN2OS/c1-17-11-18(2)13-21(12-17)27-25(29)16-30-24-15-28(23-6-4-3-5-22(23)24)14-19-7-9-20(26)10-8-19/h3-13,15H,14,16H2,1-2H3,(H,27,29)
InChIKeyXDRRFNXKGOHUFM-UHFFFAOYSA-N
MW479.44 g/mol
LogP6.80
Rot. Bonds6

About 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide

2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide (PubChem CID 4126627) has the molecular formula C25H23BrN2OS and a molecular weight of 479.44 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
PubChem CID4126627
Molecular FormulaC25H23BrN2OS
Molecular Weight479.44 g/mol
Exact Mass478.07
IUPAC Name2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2cn(Cc3ccc(Br)cc3)c3ccccc23)c1
InChIInChI=1S/C25H23BrN2OS/c1-17-11-18(2)13-21(12-17)27-25(29)16-30-24-15-28(23-6-4-3-5-22(23)24)14-19-7-9-20(26)10-8-19/h3-13,15H,14,16H2,1-2H3,(H,27,29)
InChIKeyXDRRFNXKGOHUFM-UHFFFAOYSA-N
XLogP6.80
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzylindol-3-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4294472
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
N-(4-bromophenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4608403
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
N-(2,5-dimethylphenyl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 5065229
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4199281
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4549920
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
2-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylindol-1-yl]-N,N-diethylacetamide
CID 20902343
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 4319508

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide (CID 4126627) is 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CSc2cn(Cc3ccc(Br)cc3)c3ccccc23)c1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is XDRRFNXKGOHUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2OS/c1-17-11-18(2)13-21(12-17)27-25(29)16-30-24-15-28(23-6-4-3-5-22(23)24)14-19-7-9-20(26)10-8-19/h3-13,15H,14,16H2,1-2H3,(H,27,29).
What are the key properties of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide?
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 479.44 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 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-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 4126627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).