7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole

C20H23NO2S — CID 145183876

IUPAC7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCc1ccc(S(=O)(=O)C23CCNC2CCc2cc(C)ccc23)cc1
InChIInChI=1S/C20H23NO2S/c1-14-3-7-17(8-4-14)24(22,23)20-11-12-21-19(20)10-6-16-13-15(2)5-9-18(16)20/h3-5,7-9,13,19,21H,6,10-12H2,1-2H3
InChIKeyMXLPZIVIYJLSFE-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.28
Rot. Bonds2

About 7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole

7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 145183876) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
PubChem CID145183876
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCc1ccc(S(=O)(=O)C23CCNC2CCc2cc(C)ccc23)cc1
InChIInChI=1S/C20H23NO2S/c1-14-3-7-17(8-4-14)24(22,23)20-11-12-21-19(20)10-6-16-13-15(2)5-9-18(16)20/h3-5,7-9,13,19,21H,6,10-12H2,1-2H3
InChIKeyMXLPZIVIYJLSFE-UHFFFAOYSA-N
XLogP3.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole with MolForge

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Related Compounds

US10273259, Example 636
CID 122669211
US10273259, Example 788
CID 122669246
US10273259, Example 723
CID 122679257
US10273259, Example 746
CID 145995610
US10273259, Example 751
CID 145995613
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122669162
(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 146257126
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 162411534
(3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 154721999
(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 162418851
(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 162418852
(9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
CID 177853146

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The IUPAC name of 7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole (CID 145183876) is 7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole.
What is the SMILES notation for 7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The canonical SMILES for 7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole is Cc1ccc(S(=O)(=O)C23CCNC2CCc2cc(C)ccc23)cc1.
What is the InChIKey of 7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The InChIKey is MXLPZIVIYJLSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-14-3-7-17(8-4-14)24(22,23)20-11-12-21-19(20)10-6-16-13-15(2)5-9-18(16)20/h3-5,7-9,13,19,21H,6,10-12H2,1-2H3.
What are the key properties of 7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 341.48 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9b-(4-methylphenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 145183876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).