4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide

C22H25N3O3S — CID 10621578

IUPAC4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide
SMILESCSc1c(CC(N)=O)c2cc(OCCCC(N)=O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-29-22-18(13-21(24)27)17-12-16(28-11-5-8-20(23)26)9-10-19(17)25(22)14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,26)(H2,24,27)
InChIKeySJQMIYZCGJNLGQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.08
Rot. Bonds10

About 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide

4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide (PubChem CID 10621578) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide
PubChem CID10621578
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide
SMILESCSc1c(CC(N)=O)c2cc(OCCCC(N)=O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-29-22-18(13-21(24)27)17-12-16(28-11-5-8-20(23)26)9-10-19(17)25(22)14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,26)(H2,24,27)
InChIKeySJQMIYZCGJNLGQ-UHFFFAOYSA-N
XLogP3.08
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide (CID 10621578) is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide is CSc1c(CC(N)=O)c2cc(OCCCC(N)=O)ccc2n1Cc1ccccc1.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide?
The InChIKey is SJQMIYZCGJNLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-29-22-18(13-21(24)27)17-12-16(28-11-5-8-20(23)26)9-10-19(17)25(22)14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,26)(H2,24,27).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide?
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide has a molecular weight of 411.53 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanamide is sourced from PubChem (CID 10621578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).