(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one

C22H22N2O3S — CID 11418003

IUPAC(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2CCC(=O)C[C@H]32)cc1
InChIInChI=1S/C22H22N2O3S/c1-15-6-8-17(9-7-15)28(26,27)24-20-5-3-2-4-18(20)19-11-13-23-12-10-16(25)14-21(23)22(19)24/h2-9,21H,10-14H2,1H3/t21-/m1/s1
InChIKeyUDVYHPLDFJBSMZ-OAQYLSRUSA-N
MW394.50 g/mol
LogP3.45
Rot. Bonds2

About (12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one

(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one (PubChem CID 11418003) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one.

Molecular Properties

Compound Name(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
PubChem CID11418003
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2CCC(=O)C[C@H]32)cc1
InChIInChI=1S/C22H22N2O3S/c1-15-6-8-17(9-7-15)28(26,27)24-20-5-3-2-4-18(20)19-11-13-23-12-10-16(25)14-21(23)22(19)24/h2-9,21H,10-14H2,1H3/t21-/m1/s1
InChIKeyUDVYHPLDFJBSMZ-OAQYLSRUSA-N
XLogP3.45
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one with MolForge

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Related Compounds

3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one
CID 101428295
(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 71431392
(1R,15R,20R)-15-(benzenesulfonyl)-3-(4-methylphenyl)sulfonyl-1,11,12,16,17,19,20,21-octahydroyohimban-14,18-dione
CID 11072096
methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
CID 102277029
2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 15953557
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene
CID 102127651
(1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban
CID 11734917
(2R,3R)-2,3-bis(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600989
2-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600980
1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
CID 101268848
4-methyl-3-(4-methylphenyl)sulfonyl-1,2-dihydropyrrolo[2,3-b]indole
CID 134957407

Frequently Asked Questions

What is the IUPAC name of (12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one?
The IUPAC name of (12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one (CID 11418003) is (12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one.
What is the SMILES notation for (12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one?
The canonical SMILES for (12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one is Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2CCC(=O)C[C@H]32)cc1.
What is the InChIKey of (12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one?
The InChIKey is UDVYHPLDFJBSMZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15-6-8-17(9-7-15)28(26,27)24-20-5-3-2-4-18(20)19-11-13-23-12-10-16(25)14-21(23)22(19)24/h2-9,21H,10-14H2,1H3/t21-/m1/s1.
What are the key properties of (12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one?
(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one has a molecular weight of 394.50 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one is sourced from PubChem (CID 11418003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).