2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid

C27H26N2O4 — CID 10623063

IUPAC2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid
SMILESCCc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-2-24-23(15-26(28)30)22-14-20(33-17-19-10-6-7-11-21(19)27(31)32)12-13-25(22)29(24)16-18-8-4-3-5-9-18/h3-14H,2,15-17H2,1H3,(H2,28,30)(H,31,32)
InChIKeyUKWIMPGIJCPSCG-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.56
Rot. Bonds9

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

2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid (PubChem CID 10623063) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid
PubChem CID10623063
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid
SMILESCCc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-2-24-23(15-26(28)30)22-14-20(33-17-19-10-6-7-11-21(19)27(31)32)12-13-25(22)29(24)16-18-8-4-3-5-9-18/h3-14H,2,15-17H2,1H3,(H2,28,30)(H,31,32)
InChIKeyUKWIMPGIJCPSCG-UHFFFAOYSA-N
XLogP4.56
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid (CID 10623063) is 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid is CCc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid?
The InChIKey is UKWIMPGIJCPSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-2-24-23(15-26(28)30)22-14-20(33-17-19-10-6-7-11-21(19)27(31)32)12-13-25(22)29(24)16-18-8-4-3-5-9-18/h3-14H,2,15-17H2,1H3,(H2,28,30)(H,31,32).
What are the key properties of 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid?
2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.56, 9 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-ethylindol-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 10623063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).