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

C27H28N2OS — CID 3624347

IUPACN-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2cn(Cc3cc(C)ccc3C)c3ccccc23)c(C)c1
InChIInChI=1S/C27H28N2OS/c1-18-10-12-24(21(4)13-18)28-27(30)17-31-26-16-29(25-8-6-5-7-23(25)26)15-22-14-19(2)9-11-20(22)3/h5-14,16H,15,17H2,1-4H3,(H,28,30)
InChIKeyBKVPNAXDUJSSAG-UHFFFAOYSA-N
MW428.60 g/mol
LogP6.65
Rot. Bonds6

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

N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide (PubChem CID 3624347) has the molecular formula C27H28N2OS and a molecular weight of 428.60 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide
PubChem CID3624347
Molecular FormulaC27H28N2OS
Molecular Weight428.60 g/mol
Exact Mass428.19
IUPAC NameN-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2cn(Cc3cc(C)ccc3C)c3ccccc23)c(C)c1
InChIInChI=1S/C27H28N2OS/c1-18-10-12-24(21(4)13-18)28-27(30)17-31-26-16-29(25-8-6-5-7-23(25)26)15-22-14-19(2)9-11-20(22)3/h5-14,16H,15,17H2,1-4H3,(H,28,30)
InChIKeyBKVPNAXDUJSSAG-UHFFFAOYSA-N
XLogP6.65
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dimethylphenyl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 5065229
2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 4094177
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
CID 4557497
N-(2,4-dimethylphenyl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfanylacetamide
CID 20902511
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
CID 5066288
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 5219888
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 4319508
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4609215
2-(1-propylindol-3-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 4185632
2-(1-benzylindol-3-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4294472
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4181292

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide (CID 3624347) is N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2cn(Cc3cc(C)ccc3C)c3ccccc23)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide?
The InChIKey is BKVPNAXDUJSSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2OS/c1-18-10-12-24(21(4)13-18)28-27(30)17-31-26-16-29(25-8-6-5-7-23(25)26)15-22-14-19(2)9-11-20(22)3/h5-14,16H,15,17H2,1-4H3,(H,28,30).
What are the key properties of N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide?
N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide has a molecular weight of 428.60 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide is sourced from PubChem (CID 3624347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).