4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid

C24H28N2O3S — CID 10788473

IUPAC4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCCC(=O)O)c(C)cc2n1Cc1ccccc1
InChIInChI=1S/C24H28N2O3S/c1-3-20-19(14-23(25)27)18-13-22(30-11-7-10-24(28)29)16(2)12-21(18)26(20)15-17-8-5-4-6-9-17/h4-6,8-9,12-13H,3,7,10-11,14-15H2,1-2H3,(H2,25,27)(H,28,29)
InChIKeyASGZHEJHJCTMCU-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.55
Rot. Bonds10

About 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid

4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid (PubChem CID 10788473) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid
PubChem CID10788473
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCCC(=O)O)c(C)cc2n1Cc1ccccc1
InChIInChI=1S/C24H28N2O3S/c1-3-20-19(14-23(25)27)18-13-22(30-11-7-10-24(28)29)16(2)12-21(18)26(20)15-17-8-5-4-6-9-17/h4-6,8-9,12-13H,3,7,10-11,14-15H2,1-2H3,(H2,25,27)(H,28,29)
InChIKeyASGZHEJHJCTMCU-UHFFFAOYSA-N
XLogP4.55
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid (CID 10788473) is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid is CCc1c(CC(N)=O)c2cc(SCCCC(=O)O)c(C)cc2n1Cc1ccccc1.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid?
The InChIKey is ASGZHEJHJCTMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-3-20-19(14-23(25)27)18-13-22(30-11-7-10-24(28)29)16(2)12-21(18)26(20)15-17-8-5-4-6-9-17/h4-6,8-9,12-13H,3,7,10-11,14-15H2,1-2H3,(H2,25,27)(H,28,29).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid?
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid has a molecular weight of 424.57 g/mol, XLogP of 4.55, 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-ethyl-6-methylindol-5-yl]sulfanylbutanoic acid is sourced from PubChem (CID 10788473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).