4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid

C22H26N2O4 — CID 70918056

IUPAC4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid
SMILESCC1C(CC(N)=O)c2cc(OCCCC(=O)O)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKeyXRNYMDMHYKYJPE-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.30
Rot. Bonds9

About 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid

4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid (PubChem CID 70918056) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid
PubChem CID70918056
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid
SMILESCC1C(CC(N)=O)c2cc(OCCCC(=O)O)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKeyXRNYMDMHYKYJPE-UHFFFAOYSA-N
XLogP3.30
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid?
The IUPAC name of 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid (CID 70918056) is 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid is CC1C(CC(N)=O)c2cc(OCCCC(=O)O)ccc2N1Cc1ccccc1.
What is the InChIKey of 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid?
The InChIKey is XRNYMDMHYKYJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27).
What are the key properties of 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid?
4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.30, 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-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid is sourced from PubChem (CID 70918056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).