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

C22H25N3O3+2 — CID 7372799

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(C[NH+]1CC[NH+](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/p+2
InChIKeyUZXRTMALWMTFRW-UHFFFAOYSA-P
MW379.46 g/mol
LogP0.06
Rot. Bonds5

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone (PubChem CID 7372799) has the molecular formula C22H25N3O3+2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone
PubChem CID7372799
Molecular FormulaC22H25N3O3+2
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(C[NH+]1CC[NH+](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/p+2
InChIKeyUZXRTMALWMTFRW-UHFFFAOYSA-P
XLogP0.06
TPSA60.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone with MolForge

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Related Compounds

1-(1H-indol-3-yl)-2-piperidin-1-ium-1-ylethanone
CID 6938363
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
2-(1,3-benzodioxol-5-yloxy)-1-(1H-indol-3-yl)ethanone
CID 2989682
1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8774768
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 6970078
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110397351
1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 6953992
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8546633

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone (CID 7372799) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone is O=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is UZXRTMALWMTFRW-UHFFFAOYSA-P. 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/p+2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 379.46 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 7372799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).