2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride

C16H29ClN2OS — CID 119342676

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride
SMILESCC(C)C1CN(C(=O)C2CC3CCCCC3N2)CCS1.Cl
InChIInChI=1S/C16H28N2OS.ClH/c1-11(2)15-10-18(7-8-20-15)16(19)14-9-12-5-3-4-6-13(12)17-14;/h11-15,17H,3-10H2,1-2H3;1H
InChIKeyGNLLTDDSRLKIMM-UHFFFAOYSA-N
MW332.94 g/mol
LogP2.93
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride (PubChem CID 119342676) has the molecular formula C16H29ClN2OS and a molecular weight of 332.94 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride
PubChem CID119342676
Molecular FormulaC16H29ClN2OS
Molecular Weight332.94 g/mol
Exact Mass332.17
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride
SMILESCC(C)C1CN(C(=O)C2CC3CCCCC3N2)CCS1.Cl
InChIInChI=1S/C16H28N2OS.ClH/c1-11(2)15-10-18(7-8-20-15)16(19)14-9-12-5-3-4-6-13(12)17-14;/h11-15,17H,3-10H2,1-2H3;1H
InChIKeyGNLLTDDSRLKIMM-UHFFFAOYSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.94
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119345006
[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99849500
[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99849497
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678313
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpiperidin-1-yl)methanone
CID 43584539
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843254
piperidin-4-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone
CID 119342685
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43209381
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone;hydrochloride
CID 119322362
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119295492
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103703

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride (CID 119342676) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride is CC(C)C1CN(C(=O)C2CC3CCCCC3N2)CCS1.Cl.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride?
The InChIKey is GNLLTDDSRLKIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS.ClH/c1-11(2)15-10-18(7-8-20-15)16(19)14-9-12-5-3-4-6-13(12)17-14;/h11-15,17H,3-10H2,1-2H3;1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride has a molecular weight of 332.94 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(2-propan-2-ylthiomorpholin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119342676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).