4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid

C23H26N2O3S — CID 10573634

IUPAC4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H26N2O3S/c1-2-20-19(14-22(24)26)18-13-17(29-12-6-9-23(27)28)10-11-21(18)25(20)15-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,2,6,9,12,14-15H2,1H3,(H2,24,26)(H,27,28)
InChIKeyRGAUVAINCRFLMV-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.24
Rot. Bonds10

About 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid

4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid (PubChem CID 10573634) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid
PubChem CID10573634
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H26N2O3S/c1-2-20-19(14-22(24)26)18-13-17(29-12-6-9-23(27)28)10-11-21(18)25(20)15-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,2,6,9,12,14-15H2,1H3,(H2,24,26)(H,27,28)
InChIKeyRGAUVAINCRFLMV-UHFFFAOYSA-N
XLogP4.24
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid
CID 143140059
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid
CID 10623151
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid
CID 10623063
methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate
CID 67727130
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272
2-(5-amino-1-benzyl-2-methylindol-3-yl)acetamide
CID 10732494
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid
CID 67727165
3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid
CID 20667723
[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate
CID 67727148
methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
CID 10573508
2-(2-acetamido-1-benzylindol-3-yl)acetamide
CID 57105980

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid (CID 10573634) is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid is CCc1c(CC(N)=O)c2cc(SCCCC(=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid?
The InChIKey is RGAUVAINCRFLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-2-20-19(14-22(24)26)18-13-17(29-12-6-9-23(27)28)10-11-21(18)25(20)15-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,2,6,9,12,14-15H2,1H3,(H2,24,26)(H,27,28).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid?
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid has a molecular weight of 410.54 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid is sourced from PubChem (CID 10573634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).