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

C22H21N3O4 — CID 110397351

IUPAC2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O4/c26-19(17-12-23-18-4-2-1-3-16(17)18)13-24-7-9-25(10-8-24)22(27)15-5-6-20-21(11-15)29-14-28-20/h1-6,11-12,23H,7-10,13-14H2
InChIKeyXHYKXWNUVQIWPM-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.54
Rot. Bonds4

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

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone (PubChem CID 110397351) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
PubChem CID110397351
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N3O4/c26-19(17-12-23-18-4-2-1-3-16(17)18)13-24-7-9-25(10-8-24)22(27)15-5-6-20-21(11-15)29-14-28-20/h1-6,11-12,23H,7-10,13-14H2
InChIKeyXHYKXWNUVQIWPM-UHFFFAOYSA-N
XLogP2.54
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 945225
2-[4-(2-bromobenzoyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110659733
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
1-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 913151
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 36880743
2-(1,3-benzodioxol-5-yloxy)-1-(1H-indol-3-yl)ethanone
CID 2989682
1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108536588

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone (CID 110397351) is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone is O=C(CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is XHYKXWNUVQIWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-19(17-12-23-18-4-2-1-3-16(17)18)13-24-7-9-25(10-8-24)22(27)15-5-6-20-21(11-15)29-14-28-20/h1-6,11-12,23H,7-10,13-14H2.
What are the key properties of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone?
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 391.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 110397351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).