[(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate

C23H26N2O3S — CID 11069611

IUPAC[(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCN3CCc4c([nH]c5ccccc45)[C@@H]23)cc1
InChIInChI=1S/C23H26N2O3S/c1-16-8-10-18(11-9-16)29(26,27)28-15-17-5-4-13-25-14-12-20-19-6-2-3-7-21(19)24-22(20)23(17)25/h2-3,6-11,17,23-24H,4-5,12-15H2,1H3/t17-,23-/m1/s1
InChIKeyJCXCIKBUJFKPRB-UZUQRXQVSA-N
MW410.54 g/mol
LogP4.19
Rot. Bonds4

About [(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate

[(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11069611) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is [(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID11069611
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name[(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCN3CCc4c([nH]c5ccccc45)[C@@H]23)cc1
InChIInChI=1S/C23H26N2O3S/c1-16-8-10-18(11-9-16)29(26,27)28-15-17-5-4-13-25-14-12-20-19-6-2-3-7-21(19)24-22(20)23(17)25/h2-3,6-11,17,23-24H,4-5,12-15H2,1H3/t17-,23-/m1/s1
InChIKeyJCXCIKBUJFKPRB-UZUQRXQVSA-N
XLogP4.19
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11429334
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CID 24840664
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
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1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
CID 90962597
1-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)ethanol
CID 68817015
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
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CID 10125500
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide
CID 54046403
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
[(1R,2R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 13213887

Frequently Asked Questions

What is the IUPAC name of [(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate (CID 11069611) is [(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CCCN3CCc4c([nH]c5ccccc45)[C@@H]23)cc1.
What is the InChIKey of [(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JCXCIKBUJFKPRB-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-16-8-10-18(11-9-16)29(26,27)28-15-17-5-4-13-25-14-12-20-19-6-2-3-7-21(19)24-22(20)23(17)25/h2-3,6-11,17,23-24H,4-5,12-15H2,1H3/t17-,23-/m1/s1.
What are the key properties of [(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate?
[(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 410.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11069611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).