2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole

C17H21N3O3S — CID 124726979

IUPAC2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole
SMILESC[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1cccc(-c2nnco2)c1
InChIInChI=1S/C17H21N3O3S/c1-12-9-13-5-2-3-8-16(13)20(12)24(21,22)15-7-4-6-14(10-15)17-19-18-11-23-17/h4,6-7,10-13,16H,2-3,5,8-9H2,1H3/t12-,13-,16-/m1/s1
InChIKeyCLLLTFJKUIFCCF-XJKCOSOUSA-N
MW347.44 g/mol
LogP3.08
Rot. Bonds3

About 2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole

2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole (PubChem CID 124726979) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole
PubChem CID124726979
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole
SMILESC[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1cccc(-c2nnco2)c1
InChIInChI=1S/C17H21N3O3S/c1-12-9-13-5-2-3-8-16(13)20(12)24(21,22)15-7-4-6-14(10-15)17-19-18-11-23-17/h4,6-7,10-13,16H,2-3,5,8-9H2,1H3/t12-,13-,16-/m1/s1
InChIKeyCLLLTFJKUIFCCF-XJKCOSOUSA-N
XLogP3.08
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 2408760
trans-(1S,2S)-2-cyclohexyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]sulfonylcyclopropane-1-carboxamide
CID 99708524
cis-(1R,2S)-2-cyclopropyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]sulfonylcyclopropane-1-carboxamide
CID 99708540
[(3R,4R)-1-[3-(1,3,4-oxadiazol-2-yl)phenyl]sulfonyl-4-phenylpiperidin-3-yl]methanol
CID 126798770
(E)-3-cyclopropyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]sulfonylbut-2-enamide
CID 132969952
N-(2-methylcyclohexyl)-3-(1,3,4-oxadiazol-2-yl)aniline
CID 43206430
1-[4-[3-(1,3,4-oxadiazol-2-yl)anilino]piperidin-1-yl]ethanone
CID 43770533
(2R)-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]sulfonyl-2-phenylbutanamide
CID 97025860
4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile
CID 75400371
1-(3-chlorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598001
1-cycloheptyl-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea
CID 47033580
2-[3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylphenyl]-5-methyl-1,3,4-oxadiazole
CID 6975580

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole (CID 124726979) is 2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole is C[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1cccc(-c2nnco2)c1.
What is the InChIKey of 2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is CLLLTFJKUIFCCF-XJKCOSOUSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-9-13-5-2-3-8-16(13)20(12)24(21,22)15-7-4-6-14(10-15)17-19-18-11-23-17/h4,6-7,10-13,16H,2-3,5,8-9H2,1H3/t12-,13-,16-/m1/s1.
What are the key properties of 2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole?
2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 347.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]sulfonyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 124726979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).