(3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

C18H27NO3SSi — CID 15474987

IUPAC(3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C([Si](C)(C)C)[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C18H27NO3SSi/c1-13-9-11-14(12-10-13)23(21,22)19-16-8-6-5-7-15(16)17(18(19)20)24(2,3)4/h9-12,15-17H,5-8H2,1-4H3/t15-,16-,17?/m1/s1
InChIKeyJRFCNYPOEQTMFV-YNPPLXCJSA-N
MW365.57 g/mol
LogP3.79
Rot. Bonds3

About (3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

(3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (PubChem CID 15474987) has the molecular formula C18H27NO3SSi and a molecular weight of 365.57 g/mol. Its IUPAC name is (3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
PubChem CID15474987
Molecular FormulaC18H27NO3SSi
Molecular Weight365.57 g/mol
Exact Mass365.15
IUPAC Name(3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C([Si](C)(C)C)[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C18H27NO3SSi/c1-13-9-11-14(12-10-13)23(21,22)19-16-8-6-5-7-15(16)17(18(19)20)24(2,3)4/h9-12,15-17H,5-8H2,1-4H3/t15-,16-,17?/m1/s1
InChIKeyJRFCNYPOEQTMFV-YNPPLXCJSA-N
XLogP3.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[Fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 75607168
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068
5-Ethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
CID 10569108
(4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
CID 10690342
5-Methyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
CID 10936272
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870
(3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide
CID 11143314
3-Benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15421468
(3aR*,7aS*)-1-(p-Tolylsulfonyl)perhydroindol-2-one
CID 71168387
N-cyclohexyl-3-[4-(pyrrolidin-1-ylsulfonyl)phenyl]propanamide
CID 9243419
3-[(2R)-4-[difluoro(trimethylsilyl)methyl]-4-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]propanal
CID 142372405
(5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 146828998

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The IUPAC name of (3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (CID 15474987) is (3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.
What is the SMILES notation for (3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The canonical SMILES for (3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is Cc1ccc(S(=O)(=O)N2C(=O)C([Si](C)(C)C)[C@@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The InChIKey is JRFCNYPOEQTMFV-YNPPLXCJSA-N. The full InChI is InChI=1S/C18H27NO3SSi/c1-13-9-11-14(12-10-13)23(21,22)19-16-8-6-5-7-15(16)17(18(19)20)24(2,3)4/h9-12,15-17H,5-8H2,1-4H3/t15-,16-,17?/m1/s1.
What are the key properties of (3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
(3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one has a molecular weight of 365.57 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is sourced from PubChem (CID 15474987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).