4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide

C22H25N3O3 — CID 10523768

IUPAC4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide
SMILESCc1c(CC(N)=O)c2ccc(OCCCC(N)=O)cc2n1Cc1ccccc1
InChIInChI=1S/C22H25N3O3/c1-15-19(13-22(24)27)18-10-9-17(28-11-5-8-21(23)26)12-20(18)25(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,26)(H2,24,27)
InChIKeyRPGUJJZQWFEIRF-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.67
Rot. Bonds9

About 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide

4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide (PubChem CID 10523768) 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-6-yl]oxybutanamide.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide
PubChem CID10523768
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide
SMILESCc1c(CC(N)=O)c2ccc(OCCCC(N)=O)cc2n1Cc1ccccc1
InChIInChI=1S/C22H25N3O3/c1-15-19(13-22(24)27)18-10-9-17(28-11-5-8-21(23)26)12-20(18)25(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,26)(H2,24,27)
InChIKeyRPGUJJZQWFEIRF-UHFFFAOYSA-N
XLogP2.67
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-6-yl]oxybutanamide?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide (CID 10523768) is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide is Cc1c(CC(N)=O)c2ccc(OCCCC(N)=O)cc2n1Cc1ccccc1.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide?
The InChIKey is RPGUJJZQWFEIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-19(13-22(24)27)18-10-9-17(28-11-5-8-21(23)26)12-20(18)25(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,26)(H2,24,27).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide?
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanamide has a molecular weight of 379.46 g/mol, XLogP of 2.67, 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-methylindol-6-yl]oxybutanamide is sourced from PubChem (CID 10523768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).