4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid

C22H24N2O3 — CID 10832604

IUPAC4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid
SMILESCc1c(CC(N)=O)c2cc(CCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H24N2O3/c1-15-18(13-21(23)25)19-12-16(8-5-9-22(26)27)10-11-20(19)24(15)14-17-6-3-2-4-7-17/h2-4,6-7,10-12H,5,8-9,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKeyBQNSAALFXVNWGE-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.43
Rot. Bonds8

About 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid

4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid (PubChem CID 10832604) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid
PubChem CID10832604
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid
SMILESCc1c(CC(N)=O)c2cc(CCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H24N2O3/c1-15-18(13-21(23)25)19-12-16(8-5-9-22(26)27)10-11-20(19)24(15)14-17-6-3-2-4-7-17/h2-4,6-7,10-12H,5,8-9,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKeyBQNSAALFXVNWGE-UHFFFAOYSA-N
XLogP3.43
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid (CID 10832604) is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid is Cc1c(CC(N)=O)c2cc(CCCC(=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid?
The InChIKey is BQNSAALFXVNWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-15-18(13-21(23)25)19-12-16(8-5-9-22(26)27)10-11-20(19)24(15)14-17-6-3-2-4-7-17/h2-4,6-7,10-12H,5,8-9,13-14H2,1H3,(H2,23,25)(H,26,27).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid?
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]butanoic acid is sourced from PubChem (CID 10832604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).