1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone

C23H25N3O5S — CID 46561200

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
SMILESCc1cc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H25N3O5S/c1-17-14-18-4-2-3-5-20(18)26(17)16-23(27)24-8-10-25(11-9-24)32(28,29)19-6-7-21-22(15-19)31-13-12-30-21/h2-7,14-15H,8-13,16H2,1H3
InChIKeyUOOBUTXEUIMKMY-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.25
Rot. Bonds4

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone (PubChem CID 46561200) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
PubChem CID46561200
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
SMILESCc1cc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H25N3O5S/c1-17-14-18-4-2-3-5-20(18)26(17)16-23(27)24-8-10-25(11-9-24)32(28,29)19-6-7-21-22(15-19)31-13-12-30-21/h2-7,14-15H,8-13,16H2,1H3
InChIKeyUOOBUTXEUIMKMY-UHFFFAOYSA-N
XLogP2.25
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854723
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 16621803
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 55360032
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 25163070
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 26752413
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
ethyl 4-[2-(2-methylindol-1-yl)acetyl]piperazine-1-carboxylate
CID 36841011
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 3876123

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone (CID 46561200) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone is Cc1cc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone?
The InChIKey is UOOBUTXEUIMKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-17-14-18-4-2-3-5-20(18)26(17)16-23(27)24-8-10-25(11-9-24)32(28,29)19-6-7-21-22(15-19)31-13-12-30-21/h2-7,14-15H,8-13,16H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone has a molecular weight of 455.54 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone is sourced from PubChem (CID 46561200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).