2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide

C25H24N2O2S — CID 1040844

IUPAC2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2c(SC)c3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C25H24N2O2S/c1-29-20-14-12-19(13-15-20)26-24(28)16-23-25(30-2)21-10-6-7-11-22(21)27(23)17-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,26,28)
InChIKeyVJMHLVJMZJVISJ-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.60
Rot. Bonds7

About 2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide

2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide (PubChem CID 1040844) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide
PubChem CID1040844
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cc2c(SC)c3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C25H24N2O2S/c1-29-20-14-12-19(13-15-20)26-24(28)16-23-25(30-2)21-10-6-7-11-22(21)27(23)17-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,26,28)
InChIKeyVJMHLVJMZJVISJ-UHFFFAOYSA-N
XLogP5.60
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-Benzyl-5-methoxy-2-methyl-1h-indol-3-yl)acetamide
CID 244154
N-(4-methoxyphenyl)-3-(3-methylindol-1-yl)propanamide
CID 2809950
(1-Benzyl-5-methoxy-2-methylsulfanyl-1H-indol-3-yl)-acetic acid hydrazide
CID 10522189
2-Ethyl-5-methoxy-1-(phenylmethyl)-1H-indole-3-acetamide
CID 10615829
4-(1-Benzyl-3-carbamoylmethyl-2-methylsulfanyl-1H-indol-5-yloxy)-butyramide
CID 10621578
5-methoxy-2-(methylthio)-1-(phenylmethyl)-1H-indole-3-acetamide
CID 10831033
N-(4-methoxyphenyl)-2-[1-methyl-3-(phenylsulfanyl)-1H-indol-2-yl]acetamide
CID 1270613
2-(1-ethylindol-3-yl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 2157574
4-Methoxy-N-{2-[3-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1H-indol-1-YL]ethyl}benzamide
CID 4433149
2-(4-Methoxyphenyl)-1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-B]indol-2-YL}ethan-1-one
CID 16031074
N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
CID 4459212
N-(4-ethoxyphenyl)-2-(1-ethylindol-3-yl)sulfonylacetamide
CID 2157578

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide (CID 1040844) is 2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cc2c(SC)c3ccccc3n2Cc2ccccc2)cc1.
What is the InChIKey of 2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide?
The InChIKey is VJMHLVJMZJVISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-29-20-14-12-19(13-15-20)26-24(28)16-23-25(30-2)21-10-6-7-11-22(21)27(23)17-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,26,28).
What are the key properties of 2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide?
2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 416.55 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1040844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).