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

C23H26N2O4 — CID 10157472

IUPAC4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoic acid
SMILESCCc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H26N2O4/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)
InChIKeyIWCNTMKQIVAYOJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.52
Rot. Bonds10

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

4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoic acid (PubChem CID 10157472) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoic acid
PubChem CID10157472
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoic acid
SMILESCCc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H26N2O4/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)
InChIKeyIWCNTMKQIVAYOJ-UHFFFAOYSA-N
XLogP3.52
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.52
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-ethylindol-5-yl]oxybutanoic acid?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoic acid (CID 10157472) is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoic acid is CCc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoic acid?
The InChIKey is IWCNTMKQIVAYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/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]oxybutanoic acid?
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.52, 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]oxybutanoic acid is sourced from PubChem (CID 10157472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).