[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

C21H22N2O3S — CID 7662689

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESCSc1cccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H22N2O3S/c1-27-17-8-5-7-16(12-17)23-20(24)14-26-21(25)11-4-6-15-13-22-19-10-3-2-9-18(15)19/h2-3,5,7-10,12-13,22H,4,6,11,14H2,1H3,(H,23,24)
InChIKeyBMIAQAXEZFXIJX-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.39
Rot. Bonds8

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (PubChem CID 7662689) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
PubChem CID7662689
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESCSc1cccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H22N2O3S/c1-27-17-8-5-7-16(12-17)23-20(24)14-26-21(25)11-4-6-15-13-22-19-10-3-2-9-18(15)19/h2-3,5,7-10,12-13,22H,4,6,11,14H2,1H3,(H,23,24)
InChIKeyBMIAQAXEZFXIJX-UHFFFAOYSA-N
XLogP4.39
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate with MolForge

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2346960
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3466993
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4175915
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7958788
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4874930
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 9016765
[2-oxo-2-(propylamino)ethyl] 4-(1H-indol-3-yl)butanoate
CID 4024790
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2434282
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate
CID 3422352
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2095378
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659140
ethyl 2-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]benzoate
CID 7662484

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (CID 7662689) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is CSc1cccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is BMIAQAXEZFXIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-27-17-8-5-7-16(12-17)23-20(24)14-26-21(25)11-4-6-15-13-22-19-10-3-2-9-18(15)19/h2-3,5,7-10,12-13,22H,4,6,11,14H2,1H3,(H,23,24).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 382.49 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 7662689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).