(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole

C17H25NO2S — CID 10063837

IUPAC(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)[C@@]3(C)CCCC[C@@H]23)cc1
InChIInChI=1S/C17H25NO2S/c1-13-7-9-15(10-8-13)21(19,20)18-12-14(2)17(3)11-5-4-6-16(17)18/h7-10,14,16H,4-6,11-12H2,1-3H3/t14-,16+,17+/m0/s1
InChIKeyZVJFVERHGXUKSH-USXIJHARSA-N
MW307.46 g/mol
LogP3.58
Rot. Bonds2

About (3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole

(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 10063837) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID10063837
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C)[C@@]3(C)CCCC[C@@H]23)cc1
InChIInChI=1S/C17H25NO2S/c1-13-7-9-15(10-8-13)21(19,20)18-12-14(2)17(3)11-5-4-6-16(17)18/h7-10,14,16H,4-6,11-12H2,1-3H3/t14-,16+,17+/m0/s1
InChIKeyZVJFVERHGXUKSH-USXIJHARSA-N
XLogP3.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole 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

3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
[(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane
CID 11486686
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 134960354

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole (CID 10063837) is (3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole is Cc1ccc(S(=O)(=O)N2C[C@H](C)[C@@]3(C)CCCC[C@@H]23)cc1.
What is the InChIKey of (3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is ZVJFVERHGXUKSH-USXIJHARSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-7-9-15(10-8-13)21(19,20)18-12-14(2)17(3)11-5-4-6-16(17)18/h7-10,14,16H,4-6,11-12H2,1-3H3/t14-,16+,17+/m0/s1.
What are the key properties of (3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole?
(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 307.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 10063837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).