4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide

C19H18N2O2S — CID 84553091

IUPAC4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide
SMILESCSc1cccc(NC(=O)CCC(=O)n2ccc3ccccc32)c1
InChIInChI=1S/C19H18N2O2S/c1-24-16-7-4-6-15(13-16)20-18(22)9-10-19(23)21-12-11-14-5-2-3-8-17(14)21/h2-8,11-13H,9-10H2,1H3,(H,20,22)
InChIKeyKALSZRNWXOAKOT-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.42
Rot. Bonds5

About 4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide

4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide (PubChem CID 84553091) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide
PubChem CID84553091
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide
SMILESCSc1cccc(NC(=O)CCC(=O)n2ccc3ccccc32)c1
InChIInChI=1S/C19H18N2O2S/c1-24-16-7-4-6-15(13-16)20-18(22)9-10-19(23)21-12-11-14-5-2-3-8-17(14)21/h2-8,11-13H,9-10H2,1H3,(H,20,22)
InChIKeyKALSZRNWXOAKOT-UHFFFAOYSA-N
XLogP4.42
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dichlorophenyl)-4-indol-1-yl-4-oxobutanamide
CID 84552815
4-indol-1-yl-N-methyl-4-oxobutanamide
CID 84556822
4-(3-methylsulfanylanilino)-4-oxobutanoate
CID 4085618
4-indol-1-yl-4-oxo-N-(2,4,5-trichlorophenyl)butanamide
CID 84553059
6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412
4-indol-1-yl-N-(4-morpholin-4-ylphenyl)-4-oxobutanamide
CID 84553216
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
3-(ethylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 62831539
4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
4-indol-1-yl-4-oxo-N-(2H-tetrazol-5-yl)butanamide
CID 84553199
3-(2-chlorophenyl)-N-(3-methylsulfanylphenyl)propanamide
CID 30940805
2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid
CID 84556826

Frequently Asked Questions

What is the IUPAC name of 4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide?
The IUPAC name of 4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide (CID 84553091) is 4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide is CSc1cccc(NC(=O)CCC(=O)n2ccc3ccccc32)c1.
What is the InChIKey of 4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide?
The InChIKey is KALSZRNWXOAKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-24-16-7-4-6-15(13-16)20-18(22)9-10-19(23)21-12-11-14-5-2-3-8-17(14)21/h2-8,11-13H,9-10H2,1H3,(H,20,22).
What are the key properties of 4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide?
4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide has a molecular weight of 338.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide is sourced from PubChem (CID 84553091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).