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

C21H22N2O4 — CID 10595053

IUPAC4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid
SMILESNC(=O)Cc1cn(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12
InChIInChI=1S/C21H22N2O4/c22-20(24)11-16-14-23(13-15-5-2-1-3-6-15)19-9-8-17(12-18(16)19)27-10-4-7-21(25)26/h1-3,5-6,8-9,12,14H,4,7,10-11,13H2,(H2,22,24)(H,25,26)
InChIKeyKNJYWLTULWCZIK-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.96
Rot. Bonds9

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

4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid (PubChem CID 10595053) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid
PubChem CID10595053
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid
SMILESNC(=O)Cc1cn(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12
InChIInChI=1S/C21H22N2O4/c22-20(24)11-16-14-23(13-15-5-2-1-3-6-15)19-9-8-17(12-18(16)19)27-10-4-7-21(25)26/h1-3,5-6,8-9,12,14H,4,7,10-11,13H2,(H2,22,24)(H,25,26)
InChIKeyKNJYWLTULWCZIK-UHFFFAOYSA-N
XLogP2.96
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-benzylindol-5-yl]oxybutanoic acid?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid (CID 10595053) is 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid is NC(=O)Cc1cn(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid?
The InChIKey is KNJYWLTULWCZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c22-20(24)11-16-14-23(13-15-5-2-1-3-6-15)19-9-8-17(12-18(16)19)27-10-4-7-21(25)26/h1-3,5-6,8-9,12,14H,4,7,10-11,13H2,(H2,22,24)(H,25,26).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid?
4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.96, 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-benzylindol-5-yl]oxybutanoic acid is sourced from PubChem (CID 10595053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).