2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide

C18H16N2O2S — CID 45485138

IUPAC2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
SMILESCSc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H16N2O2S/c1-23-13-8-6-12(7-9-13)10-20-18(22)17(21)15-11-19-16-5-3-2-4-14(15)16/h2-9,11,19H,10H2,1H3,(H,20,22)
InChIKeyRCMMDWKUHNAUCI-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.39
Rot. Bonds5

About 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide

2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide (PubChem CID 45485138) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
PubChem CID45485138
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
SMILESCSc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H16N2O2S/c1-23-13-8-6-12(7-9-13)10-20-18(22)17(21)15-11-19-16-5-3-2-4-14(15)16/h2-9,11,19H,10H2,1H3,(H,20,22)
InChIKeyRCMMDWKUHNAUCI-UHFFFAOYSA-N
XLogP3.39
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide?
The IUPAC name of 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide (CID 45485138) is 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide is CSc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide?
The InChIKey is RCMMDWKUHNAUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-23-13-8-6-12(7-9-13)10-20-18(22)17(21)15-11-19-16-5-3-2-4-14(15)16/h2-9,11,19H,10H2,1H3,(H,20,22).
What are the key properties of 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide?
2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide has a molecular weight of 324.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide is sourced from PubChem (CID 45485138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).