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

C26H24N2O4 — CID 10550471

IUPAC2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid
SMILESCc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C26H24N2O4/c1-17-22(14-25(27)29)23-13-20(32-16-19-9-5-6-10-21(19)26(30)31)11-12-24(23)28(17)15-18-7-3-2-4-8-18/h2-13H,14-16H2,1H3,(H2,27,29)(H,30,31)
InChIKeyHPYJQHRYCGNSRU-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.30
Rot. Bonds8

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

2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid (PubChem CID 10550471) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid
PubChem CID10550471
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid
SMILESCc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C26H24N2O4/c1-17-22(14-25(27)29)23-13-20(32-16-19-9-5-6-10-21(19)26(30)31)11-12-24(23)28(17)15-18-7-3-2-4-8-18/h2-13H,14-16H2,1H3,(H2,27,29)(H,30,31)
InChIKeyHPYJQHRYCGNSRU-UHFFFAOYSA-N
XLogP4.30
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.30
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-methylindol-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid (CID 10550471) is 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid is Cc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid?
The InChIKey is HPYJQHRYCGNSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-17-22(14-25(27)29)23-13-20(32-16-19-9-5-6-10-21(19)26(30)31)11-12-24(23)28(17)15-18-7-3-2-4-8-18/h2-13H,14-16H2,1H3,(H2,27,29)(H,30,31).
What are the key properties of 2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid?
2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxymethyl]benzoic acid has a molecular weight of 428.49 g/mol, XLogP of 4.30, 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-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 10550471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).