4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid

C23H26N2O3S — CID 10597699

IUPAC4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid
SMILESCc1cc(SCCCC(=O)O)cc2c(CC(N)=O)c(C)n(Cc3ccccc3)c12
InChIInChI=1S/C23H26N2O3S/c1-15-11-18(29-10-6-9-22(27)28)12-20-19(13-21(24)26)16(2)25(23(15)20)14-17-7-4-3-5-8-17/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3,(H2,24,26)(H,27,28)
InChIKeySDJBYTCJHFHLBV-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.29
Rot. Bonds9

About 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid

4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid (PubChem CID 10597699) 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-2,7-dimethylindol-5-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid
PubChem CID10597699
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid
SMILESCc1cc(SCCCC(=O)O)cc2c(CC(N)=O)c(C)n(Cc3ccccc3)c12
InChIInChI=1S/C23H26N2O3S/c1-15-11-18(29-10-6-9-22(27)28)12-20-19(13-21(24)26)16(2)25(23(15)20)14-17-7-4-3-5-8-17/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3,(H2,24,26)(H,27,28)
InChIKeySDJBYTCJHFHLBV-UHFFFAOYSA-N
XLogP4.29
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.29
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-2,7-dimethylindol-5-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid (CID 10597699) is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid is Cc1cc(SCCCC(=O)O)cc2c(CC(N)=O)c(C)n(Cc3ccccc3)c12.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid?
The InChIKey is SDJBYTCJHFHLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-15-11-18(29-10-6-9-22(27)28)12-20-19(13-21(24)26)16(2)25(23(15)20)14-17-7-4-3-5-8-17/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3,(H2,24,26)(H,27,28).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid?
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2,7-dimethylindol-5-yl]sulfanylbutanoic acid has a molecular weight of 410.54 g/mol, XLogP of 4.29, 9 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-2,7-dimethylindol-5-yl]sulfanylbutanoic acid is sourced from PubChem (CID 10597699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).