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

C22H25N3O3 — CID 10691131

IUPAC4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid
SMILESCc1c(CC(N)=O)c2cc(NCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H25N3O3/c1-15-18(13-21(23)26)19-12-17(24-11-5-8-22(27)28)9-10-20(19)25(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,24H,5,8,11,13-14H2,1H3,(H2,23,26)(H,27,28)
InChIKeyAUNYZVMGQGKPEB-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.30
Rot. Bonds9

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

4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid (PubChem CID 10691131) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid
PubChem CID10691131
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid
SMILESCc1c(CC(N)=O)c2cc(NCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H25N3O3/c1-15-18(13-21(23)26)19-12-17(24-11-5-8-22(27)28)9-10-20(19)25(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,24H,5,8,11,13-14H2,1H3,(H2,23,26)(H,27,28)
InChIKeyAUNYZVMGQGKPEB-UHFFFAOYSA-N
XLogP3.30
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-methylindol-5-yl]amino]butanoic acid?
The IUPAC name of 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid (CID 10691131) is 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid is Cc1c(CC(N)=O)c2cc(NCCCC(=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid?
The InChIKey is AUNYZVMGQGKPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-18(13-21(23)26)19-12-17(24-11-5-8-22(27)28)9-10-20(19)25(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,24H,5,8,11,13-14H2,1H3,(H2,23,26)(H,27,28).
What are the key properties of 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid?
4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]amino]butanoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 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-methylindol-5-yl]amino]butanoic acid is sourced from PubChem (CID 10691131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).