1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone

C21H23N3O2 — CID 712506

IUPAC1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H23N3O2/c25-21(16-26-18-6-2-1-3-7-18)24-12-10-23(11-13-24)15-17-14-22-20-9-5-4-8-19(17)20/h1-9,14,22H,10-13,15-16H2
InChIKeyVTGAGZRJQGLFTC-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.89
Rot. Bonds5

About 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone

1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone (PubChem CID 712506) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
PubChem CID712506
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H23N3O2/c25-21(16-26-18-6-2-1-3-7-18)24-12-10-23(11-13-24)15-17-14-22-20-9-5-4-8-19(17)20/h1-9,14,22H,10-13,15-16H2
InChIKeyVTGAGZRJQGLFTC-UHFFFAOYSA-N
XLogP2.89
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone (CID 712506) is 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is VTGAGZRJQGLFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-21(16-26-18-6-2-1-3-7-18)24-12-10-23(11-13-24)15-17-14-22-20-9-5-4-8-19(17)20/h1-9,14,22H,10-13,15-16H2.
What are the key properties of 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone?
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 349.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 712506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).