2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone

C18H32N2O3S — CID 60611038

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2CCC3CCCCC32)CC1
InChIInChI=1S/C18H32N2O3S/c1-2-3-14-24(22,23)19-11-8-16(9-12-19)18(21)20-13-10-15-6-4-5-7-17(15)20/h15-17H,2-14H2,1H3
InChIKeyIRKUTBRUJPWYJP-UHFFFAOYSA-N
MW356.53 g/mol
LogP2.62
Rot. Bonds5

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone (PubChem CID 60611038) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone
PubChem CID60611038
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2CCC3CCCCC32)CC1
InChIInChI=1S/C18H32N2O3S/c1-2-3-14-24(22,23)19-11-8-16(9-12-19)18(21)20-13-10-15-6-4-5-7-17(15)20/h15-17H,2-14H2,1H3
InChIKeyIRKUTBRUJPWYJP-UHFFFAOYSA-N
XLogP2.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone with MolForge

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Related Compounds

1-(1-butylsulfonylpiperidine-4-carbonyl)piperidine-2-carboxylic acid
CID 75428768
[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
[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
CID 126819210
(1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572115
1-(1-butylsulfonylpiperidine-4-carbonyl)-N-(3,5-dichlorophenyl)pyrrolidine-2-carboxamide
CID 55777949
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 60611198
[3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride
CID 119594012
1-butylsulfonyl-N-[4-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 55788014
1-butylsulfonylpiperidine-4-carbothioamide
CID 39364305
(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952490
1-[4-(1-propylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003864
(1-butylsulfonylpiperidin-4-yl)-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55777987

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone (CID 60611038) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone is CCCCS(=O)(=O)N1CCC(C(=O)N2CCC3CCCCC32)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone?
The InChIKey is IRKUTBRUJPWYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-2-3-14-24(22,23)19-11-8-16(9-12-19)18(21)20-13-10-15-6-4-5-7-17(15)20/h15-17H,2-14H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone has a molecular weight of 356.53 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 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-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 60611038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).