[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone

C16H28N2O3S — CID 126819210

IUPAC[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
SMILESCCS(=O)(=O)N1CCCC(C(=O)N2CC[C@@H]3CCCC[C@@H]32)C1
InChIInChI=1S/C16H28N2O3S/c1-2-22(20,21)17-10-5-7-14(12-17)16(19)18-11-9-13-6-3-4-8-15(13)18/h13-15H,2-12H2,1H3/t13-,14?,15-/m0/s1
InChIKeyPVAFMMVWXDHVOI-LWEDLAQUSA-N
MW328.48 g/mol
LogP1.84
Rot. Bonds3

About [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone

[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone (PubChem CID 126819210) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
PubChem CID126819210
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Name[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
SMILESCCS(=O)(=O)N1CCCC(C(=O)N2CC[C@@H]3CCCC[C@@H]32)C1
InChIInChI=1S/C16H28N2O3S/c1-2-22(20,21)17-10-5-7-14(12-17)16(19)18-11-9-13-6-3-4-8-15(13)18/h13-15H,2-12H2,1H3/t13-,14?,15-/m0/s1
InChIKeyPVAFMMVWXDHVOI-LWEDLAQUSA-N
XLogP1.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone with MolForge

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Related Compounds

1-(1-ethylsulfonylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137754
[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)cyclohexyl]-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 171722445
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone
CID 60611038
cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989
[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 55905635
[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 60596758
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 11619039
(3S)-N-cyclooctyl-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447237
2-[4-(1-ethylsulfonylpiperidine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210406
N,N-diethyl-4-(1-ethylsulfonylpiperidine-3-carbonyl)piperazine-1-carboxamide
CID 136578480
(1-ethylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119490378
cyclobutyl-(2-cyclopropylpyrrolidin-1-yl)methanone
CID 110871814

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone (CID 126819210) is [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone is CCS(=O)(=O)N1CCCC(C(=O)N2CC[C@@H]3CCCC[C@@H]32)C1.
What is the InChIKey of [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone?
The InChIKey is PVAFMMVWXDHVOI-LWEDLAQUSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-2-22(20,21)17-10-5-7-14(12-17)16(19)18-11-9-13-6-3-4-8-15(13)18/h13-15H,2-12H2,1H3/t13-,14?,15-/m0/s1.
What are the key properties of [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone?
[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone has a molecular weight of 328.48 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 126819210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).