[(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone

C24H27NO3S — CID 134955830

IUPAC[(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone
SMILESC=C[C@@H]1[C@H]2CCCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C24H27NO3S/c1-3-20-21-11-7-8-12-22(21)25(23(20)24(26)18-9-5-4-6-10-18)29(27,28)19-15-13-17(2)14-16-19/h3-6,9-10,13-16,20-23H,1,7-8,11-12H2,2H3/t20-,21-,22-,23-/m1/s1
InChIKeyUIDNPGVDLMYUHW-SSGKUCQKSA-N
MW409.55 g/mol
LogP4.61
Rot. Bonds5

About [(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone

[(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone (PubChem CID 134955830) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is [(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone
PubChem CID134955830
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Name[(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone
SMILESC=C[C@@H]1[C@H]2CCCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C24H27NO3S/c1-3-20-21-11-7-8-12-22(21)25(23(20)24(26)18-9-5-4-6-10-18)29(27,28)19-15-13-17(2)14-16-19/h3-6,9-10,13-16,20-23H,1,7-8,11-12H2,2H3/t20-,21-,22-,23-/m1/s1
InChIKeyUIDNPGVDLMYUHW-SSGKUCQKSA-N
XLogP4.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone
CID 42627953
3-(4-Methylbenzene-1-sulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-1-one
CID 271389
N,4-Dimethyl-N-(2-oxo-2-phenylethyl)benzenesulfonamide
CID 366225
(4-fluorophenyl)((2R,3R)-1-tosyl-3-vinylindolin-2-yl)methanone
CID 77906498
(2-fluorophenyl)((2R,3R)-1-tosyl-3-vinylindolin-2-yl)methanone
CID 77906500
((2R,3R)-4-fluoro-1-tosyl-3-vinylindolin-2-yl)(phenyl)methanone
CID 77906522
((2R,3R)-7-fluoro-1-tosyl-3-vinylindolin-2-yl)(phenyl)methanone
CID 77906524
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 139091582

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone (CID 134955830) is [(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone is C=C[C@@H]1[C@H]2CCCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone?
The InChIKey is UIDNPGVDLMYUHW-SSGKUCQKSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-3-20-21-11-7-8-12-22(21)25(23(20)24(26)18-9-5-4-6-10-18)29(27,28)19-15-13-17(2)14-16-19/h3-6,9-10,13-16,20-23H,1,7-8,11-12H2,2H3/t20-,21-,22-,23-/m1/s1.
What are the key properties of [(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone?
[(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone has a molecular weight of 409.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,7aR)-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-phenylmethanone is sourced from PubChem (CID 134955830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).