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

C23H32N2O3S — CID 143140059

IUPAC4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCCC(=O)O)ccc2n1CC1CCCCC1
InChIInChI=1S/C23H32N2O3S/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/h10-11,13,16H,2-9,12,14-15H2,1H3,(H2,24,26)(H,27,28)
InChIKeyUEJTWBOOMDFQFJ-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.77
Rot. Bonds10

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

4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid (PubChem CID 143140059) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid
PubChem CID143140059
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid
SMILESCCc1c(CC(N)=O)c2cc(SCCCC(=O)O)ccc2n1CC1CCCCC1
InChIInChI=1S/C23H32N2O3S/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/h10-11,13,16H,2-9,12,14-15H2,1H3,(H2,24,26)(H,27,28)
InChIKeyUEJTWBOOMDFQFJ-UHFFFAOYSA-N
XLogP4.77
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.77
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-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid (CID 143140059) is 4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid?
The InChIKey is UEJTWBOOMDFQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/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/h10-11,13,16H,2-9,12,14-15H2,1H3,(H2,24,26)(H,27,28).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid?
4-[3-(2-amino-2-oxoethyl)-1-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid has a molecular weight of 416.59 g/mol, XLogP of 4.77, 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-(cyclohexylmethyl)-2-ethylindol-5-yl]sulfanylbutanoic acid is sourced from PubChem (CID 143140059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).