1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one

C22H22N2O3S — CID 11429334

IUPAC1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
SMILESCc1ccc(S(=O)(=O)C2CCC(=O)N3CCc4c([nH]c5ccccc45)C23)cc1
InChIInChI=1S/C22H22N2O3S/c1-14-6-8-15(9-7-14)28(26,27)19-10-11-20(25)24-13-12-17-16-4-2-3-5-18(16)23-21(17)22(19)24/h2-9,19,22-23H,10-13H2,1H3
InChIKeyKHAZCIFTPCODPG-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.54
Rot. Bonds2

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

1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one (PubChem CID 11429334) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
PubChem CID11429334
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
SMILESCc1ccc(S(=O)(=O)C2CCC(=O)N3CCc4c([nH]c5ccccc45)C23)cc1
InChIInChI=1S/C22H22N2O3S/c1-14-6-8-15(9-7-14)28(26,27)19-10-11-20(25)24-13-12-17-16-4-2-3-5-18(16)23-21(17)22(19)24/h2-9,19,22-23H,10-13H2,1H3
InChIKeyKHAZCIFTPCODPG-UHFFFAOYSA-N
XLogP3.54
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
[(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate
CID 11069611
(11bR)-9-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 139258691
tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate
CID 101025876
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328289
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
21-(4-methylphenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356147
5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole
CID 132849999
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
(2S,3S,8R)-5-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
CID 928785
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11394043
1-ethyl-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 135086287

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one (CID 11429334) is 1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one is Cc1ccc(S(=O)(=O)C2CCC(=O)N3CCc4c([nH]c5ccccc45)C23)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
The InChIKey is KHAZCIFTPCODPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14-6-8-15(9-7-14)28(26,27)19-10-11-20(25)24-13-12-17-16-4-2-3-5-18(16)23-21(17)22(19)24/h2-9,19,22-23H,10-13H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one?
1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one has a molecular weight of 394.50 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 11429334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).