1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one

C22H23N3O3 — CID 77080701

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one
SMILESCn1ccc2ccc(CN3CCN(Cc4ccc5c(c4)OCO5)C(=O)C3)cc21
InChIInChI=1S/C22H23N3O3/c1-23-7-6-18-4-2-16(10-19(18)23)12-24-8-9-25(22(26)14-24)13-17-3-5-20-21(11-17)28-15-27-20/h2-7,10-11H,8-9,12-15H2,1H3
InChIKeyTVZYTWXPKAGGKF-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.75
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one (PubChem CID 77080701) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one
PubChem CID77080701
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one
SMILESCn1ccc2ccc(CN3CCN(Cc4ccc5c(c4)OCO5)C(=O)C3)cc21
InChIInChI=1S/C22H23N3O3/c1-23-7-6-18-4-2-16(10-19(18)23)12-24-8-9-25(22(26)14-24)13-17-3-5-20-21(11-17)28-15-27-20/h2-7,10-11H,8-9,12-15H2,1H3
InChIKeyTVZYTWXPKAGGKF-UHFFFAOYSA-N
XLogP2.75
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one
CID 77091740
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
(5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 92770263
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile
CID 39796820
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-indol-1-ylpropan-1-one
CID 29206051
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one
CID 97127583

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one (CID 77080701) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one is Cn1ccc2ccc(CN3CCN(Cc4ccc5c(c4)OCO5)C(=O)C3)cc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one?
The InChIKey is TVZYTWXPKAGGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-23-7-6-18-4-2-16(10-19(18)23)12-24-8-9-25(22(26)14-24)13-17-3-5-20-21(11-17)28-15-27-20/h2-7,10-11H,8-9,12-15H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one has a molecular weight of 377.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one is sourced from PubChem (CID 77080701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).