2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole

C18H16N2O4S — CID 110646978

IUPAC2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCn2c(cc3ccccc32)C1
InChIInChI=1S/C18H16N2O4S/c21-25(22,15-5-6-17-18(10-15)24-12-23-17)19-7-8-20-14(11-19)9-13-3-1-2-4-16(13)20/h1-6,9-10H,7-8,11-12H2
InChIKeyJOUCSXHXPXPOSH-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.57
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole

2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole (PubChem CID 110646978) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole
PubChem CID110646978
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCn2c(cc3ccccc32)C1
InChIInChI=1S/C18H16N2O4S/c21-25(22,15-5-6-17-18(10-15)24-12-23-17)19-7-8-20-14(11-19)9-13-3-1-2-4-16(13)20/h1-6,9-10H,7-8,11-12H2
InChIKeyJOUCSXHXPXPOSH-UHFFFAOYSA-N
XLogP2.57
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 24737527
1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760
2-(4-phenoxyphenyl)sulfonyl-1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole
CID 24737586
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 113076649
6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110601698
2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 113089153
4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine
CID 110658063
8-fluoro-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 24737547
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042
4-[2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]ethyl]morpholine
CID 113073744
1-(1,3-benzodioxol-5-ylsulfonyl)-4-propan-2-yl-2,3-dihydroquinoxaline
CID 110669805
(11bR)-2-(1,3-benzodioxol-5-ylsulfonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709771

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole (CID 110646978) is 2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole is O=S(=O)(c1ccc2c(c1)OCO2)N1CCn2c(cc3ccccc32)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The InChIKey is JOUCSXHXPXPOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-25(22,15-5-6-17-18(10-15)24-12-23-17)19-7-8-20-14(11-19)9-13-3-1-2-4-16(13)20/h1-6,9-10H,7-8,11-12H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole?
2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole has a molecular weight of 356.40 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole is sourced from PubChem (CID 110646978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).