2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone

C22H23N3O3 — CID 3259700

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H23N3O3/c26-20(18-12-23-19-4-2-1-3-17(18)19)14-25-9-7-24(8-10-25)13-16-5-6-21-22(11-16)28-15-27-21/h1-6,11-12,23H,7-10,13-15H2
InChIKeyUZXRTMALWMTFRW-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone (PubChem CID 3259700) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
PubChem CID3259700
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H23N3O3/c26-20(18-12-23-19-4-2-1-3-17(18)19)14-25-9-7-24(8-10-25)13-16-5-6-21-22(11-16)28-15-27-21/h1-6,11-12,23H,7-10,13-15H2
InChIKeyUZXRTMALWMTFRW-UHFFFAOYSA-N
XLogP2.90
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone (CID 3259700) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is UZXRTMALWMTFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-20(18-12-23-19-4-2-1-3-17(18)19)14-25-9-7-24(8-10-25)13-16-5-6-21-22(11-16)28-15-27-21/h1-6,11-12,23H,7-10,13-15H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 377.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 3259700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).