(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole

C24H23NO3S — CID 164667656

IUPAC(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole
SMILESC=C[C@H]1c2ccc(OC)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H23NO3S/c1-4-21-22-15-12-19(28-3)16-23(22)25(24(21)18-8-6-5-7-9-18)29(26,27)20-13-10-17(2)11-14-20/h4-16,21,24H,1H2,2-3H3/t21-,24+/m0/s1
InChIKeyJXQOOSZDGBSCEJ-XUZZJYLKSA-N
MW405.52 g/mol
LogP5.22
Rot. Bonds5

About (2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole

(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole (PubChem CID 164667656) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole.

Molecular Properties

Compound Name(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole
PubChem CID164667656
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole
SMILESC=C[C@H]1c2ccc(OC)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H23NO3S/c1-4-21-22-15-12-19(28-3)16-23(22)25(24(21)18-8-6-5-7-9-18)29(26,27)20-13-10-17(2)11-14-20/h4-16,21,24H,1H2,2-3H3/t21-,24+/m0/s1
InChIKeyJXQOOSZDGBSCEJ-XUZZJYLKSA-N
XLogP5.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.22
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

5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
7-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 44723602
2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one
CID 175074316
(3R,4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3-[(Z)-2-phenylethenyl]azetidin-2-one
CID 102167394
(2R,3S)-4,6-dimethoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroindole
CID 102385769
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
8-methoxy-3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-3-benzazepin-2-one
CID 155907231
(6R)-5-(4-methoxyphenyl)sulfonyl-6-phenyl-6H-phenanthridine
CID 69354601
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
(2S,3S)-1-(benzenesulfonyl)-6-methoxy-2-(4-methoxyphenyl)-3-methyl-2,3-dihydroindol-5-ol
CID 10670062
(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 10528781
(4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 177419334

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole?
The IUPAC name of (2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole (CID 164667656) is (2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole.
What is the SMILES notation for (2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole?
The canonical SMILES for (2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole is C=C[C@H]1c2ccc(OC)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole?
The InChIKey is JXQOOSZDGBSCEJ-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-4-21-22-15-12-19(28-3)16-23(22)25(24(21)18-8-6-5-7-9-18)29(26,27)20-13-10-17(2)11-14-20/h4-16,21,24H,1H2,2-3H3/t21-,24+/m0/s1.
What are the key properties of (2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole?
(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole has a molecular weight of 405.52 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole is sourced from PubChem (CID 164667656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).