(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole

C23H25NO4S — CID 134960353

IUPAC(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole
SMILESCOc1ccc([C@@]23C=CC=C[C@@H]2N(S(=O)(=O)c2ccc(C)cc2)CC3)cc1OC
InChIInChI=1S/C23H25NO4S/c1-17-7-10-19(11-8-17)29(25,26)24-15-14-23(13-5-4-6-22(23)24)18-9-12-20(27-2)21(16-18)28-3/h4-13,16,22H,14-15H2,1-3H3/t22-,23-/m0/s1
InChIKeyGOTAASGPIYUNDW-GOTSBHOMSA-N
MW411.52 g/mol
LogP3.84
Rot. Bonds5

About (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole

(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole (PubChem CID 134960353) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole.

Molecular Properties

Compound Name(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole
PubChem CID134960353
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole
SMILESCOc1ccc([C@@]23C=CC=C[C@@H]2N(S(=O)(=O)c2ccc(C)cc2)CC3)cc1OC
InChIInChI=1S/C23H25NO4S/c1-17-7-10-19(11-8-17)29(25,26)24-15-14-23(13-5-4-6-22(23)24)18-9-12-20(27-2)21(16-18)28-3/h4-13,16,22H,14-15H2,1-3H3/t22-,23-/m0/s1
InChIKeyGOTAASGPIYUNDW-GOTSBHOMSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole with MolForge

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Related Compounds

(3aS,7aR)-1-(4-methylphenyl)sulfonyl-3a-(3-phenylmethoxyphenyl)-3,7a-dihydro-2H-indole
CID 134960032
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
(1R,2R,6S,7S)-6-(3,4-dimethoxyphenyl)-8-(4-methylphenyl)sulfonyl-10-oxa-8-azatricyclo[5.2.1.02,6]decane
CID 10717477
[(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6,7,7a-tetrahydro-2H-indol-3-yl]methanol
CID 10694561
(2R,5S)-1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 23654829
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
2-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3144172
[(3R,4S)-4-(3,4-dimethoxyphenyl)-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 10411343
2-(5-bromo-2-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3785998
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111374
[(3'S)-3'-(3,4-dimethoxyphenyl)-5,5-dimethyl-1'-(4-methylphenyl)sulfonylspiro[1,3-dioxane-2,6'-3,3a,4,5,7,7a-hexahydro-2H-indole]-7'-yl]methanol
CID 22210310

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole?
The IUPAC name of (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole (CID 134960353) is (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole.
What is the SMILES notation for (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole?
The canonical SMILES for (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole is COc1ccc([C@@]23C=CC=C[C@@H]2N(S(=O)(=O)c2ccc(C)cc2)CC3)cc1OC.
What is the InChIKey of (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole?
The InChIKey is GOTAASGPIYUNDW-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-17-7-10-19(11-8-17)29(25,26)24-15-14-23(13-5-4-6-22(23)24)18-9-12-20(27-2)21(16-18)28-3/h4-13,16,22H,14-15H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole?
(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole has a molecular weight of 411.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,7a-dihydro-2H-indole is sourced from PubChem (CID 134960353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).