[(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate

C22H20BrNO5S — CID 139043091

IUPAC[(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(OC(=O)c4ccc(Br)cc4)C=CC(=O)C[C@H]23)cc1
InChIInChI=1S/C22H20BrNO5S/c1-15-2-8-19(9-3-15)30(27,28)24-13-12-22(11-10-18(25)14-20(22)24)29-21(26)16-4-6-17(23)7-5-16/h2-11,20H,12-14H2,1H3/t20-,22+/m0/s1
InChIKeyLMKBYMLRUNCMLQ-RBBKRZOGSA-N
MW490.38 g/mol
LogP3.65
Rot. Bonds4

About [(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate

[(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate (PubChem CID 139043091) has the molecular formula C22H20BrNO5S and a molecular weight of 490.38 g/mol. Its IUPAC name is [(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate
PubChem CID139043091
Molecular FormulaC22H20BrNO5S
Molecular Weight490.38 g/mol
Exact Mass489.02
IUPAC Name[(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(OC(=O)c4ccc(Br)cc4)C=CC(=O)C[C@H]23)cc1
InChIInChI=1S/C22H20BrNO5S/c1-15-2-8-19(9-3-15)30(27,28)24-13-12-22(11-10-18(25)14-20(22)24)29-21(26)16-4-6-17(23)7-5-16/h2-11,20H,12-14H2,1H3/t20-,22+/m0/s1
InChIKeyLMKBYMLRUNCMLQ-RBBKRZOGSA-N
XLogP3.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one
CID 71733365
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
bis((2R)-1-(4-bromophenyl)sulfonyl-3,3-dimethylpyrrolidine-2-carboxamide);ethanol
CID 139090663
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one
CID 141259117
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate
CID 102291080
ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate
CID 154720265
1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546215
methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 26562171

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate?
The IUPAC name of [(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate (CID 139043091) is [(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate.
What is the SMILES notation for [(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate?
The canonical SMILES for [(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate is Cc1ccc(S(=O)(=O)N2CC[C@]3(OC(=O)c4ccc(Br)cc4)C=CC(=O)C[C@H]23)cc1.
What is the InChIKey of [(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate?
The InChIKey is LMKBYMLRUNCMLQ-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H20BrNO5S/c1-15-2-8-19(9-3-15)30(27,28)24-13-12-22(11-10-18(25)14-20(22)24)29-21(26)16-4-6-17(23)7-5-16/h2-11,20H,12-14H2,1H3/t20-,22+/m0/s1.
What are the key properties of [(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate?
[(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate has a molecular weight of 490.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate is sourced from PubChem (CID 139043091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).