2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid

C22H24N2O4 — CID 67726808

IUPAC2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid
SMILESCCC(Oc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1)C(=O)O
InChIInChI=1S/C22H24N2O4/c1-3-20(22(26)27)28-16-9-10-17-18(12-21(23)25)14(2)24(19(17)11-16)13-15-7-5-4-6-8-15/h4-11,20H,3,12-13H2,1-2H3,(H2,23,25)(H,26,27)
InChIKeyNGVDHWLGJPAKBS-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.27
Rot. Bonds8

About 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid

2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid (PubChem CID 67726808) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid
PubChem CID67726808
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid
SMILESCCC(Oc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1)C(=O)O
InChIInChI=1S/C22H24N2O4/c1-3-20(22(26)27)28-16-9-10-17-18(12-21(23)25)14(2)24(19(17)11-16)13-15-7-5-4-6-8-15/h4-11,20H,3,12-13H2,1-2H3,(H2,23,25)(H,26,27)
InChIKeyNGVDHWLGJPAKBS-UHFFFAOYSA-N
XLogP3.27
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid
CID 67727165
2-(5-amino-1-benzyl-2-methylindol-3-yl)acetamide
CID 10732494
2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10436465
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10482437
sodium;(2R)-2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid;ethyl (2R)-2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoate;hydroxide
CID 159428523
methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
CID 10573508
ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate
CID 10506180
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272
2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10030862
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate
CID 69117965

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid?
The IUPAC name of 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid (CID 67726808) is 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid.
What is the SMILES notation for 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid?
The canonical SMILES for 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid is CCC(Oc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1)C(=O)O.
What is the InChIKey of 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid?
The InChIKey is NGVDHWLGJPAKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-20(22(26)27)28-16-9-10-17-18(12-21(23)25)14(2)24(19(17)11-16)13-15-7-5-4-6-8-15/h4-11,20H,3,12-13H2,1-2H3,(H2,23,25)(H,26,27).
What are the key properties of 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid?
2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid is sourced from PubChem (CID 67726808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).