2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride

C20H30Cl2N4OS — CID 154900600

IUPAC2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride
SMILESCN1CCN(C(=O)CSc2cn(C)c3ccccc23)CC12CCNCC2.Cl.Cl
InChIInChI=1S/C20H28N4OS.2ClH/c1-22-13-18(16-5-3-4-6-17(16)22)26-14-19(25)24-12-11-23(2)20(15-24)7-9-21-10-8-20;;/h3-6,13,21H,7-12,14-15H2,1-2H3;2*1H
InChIKeyZBTOQTQQHUXLOT-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.01
Rot. Bonds3

About 2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride

2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride (PubChem CID 154900600) has the molecular formula C20H30Cl2N4OS and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride
PubChem CID154900600
Molecular FormulaC20H30Cl2N4OS
Molecular Weight445.46 g/mol
Exact Mass444.15
IUPAC Name2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride
SMILESCN1CCN(C(=O)CSc2cn(C)c3ccccc23)CC12CCNCC2.Cl.Cl
InChIInChI=1S/C20H28N4OS.2ClH/c1-22-13-18(16-5-3-4-6-17(16)22)26-14-19(25)24-12-11-23(2)20(15-24)7-9-21-10-8-20;;/h3-6,13,21H,7-12,14-15H2,1-2H3;2*1H
InChIKeyZBTOQTQQHUXLOT-UHFFFAOYSA-N
XLogP3.01
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride (CID 154900600) is 2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride is CN1CCN(C(=O)CSc2cn(C)c3ccccc23)CC12CCNCC2.Cl.Cl.
What is the InChIKey of 2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride?
The InChIKey is ZBTOQTQQHUXLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.2ClH/c1-22-13-18(16-5-3-4-6-17(16)22)26-14-19(25)24-12-11-23(2)20(15-24)7-9-21-10-8-20;;/h3-6,13,21H,7-12,14-15H2,1-2H3;2*1H.
What are the key properties of 2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride?
2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride has a molecular weight of 445.46 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)sulfanyl-1-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 154900600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).