4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

C18H24N3O3S+ — CID 11928356

IUPAC4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C18H23N3O3S/c1-11-5-6-16-14(9-11)15-10-20(4)8-7-17(15)21(16)25(22,23)18-12(2)19-24-13(18)3/h5-6,9,15,17H,7-8,10H2,1-4H3/p+1/t15-,17+/m1/s1
InChIKeyOTAYCLPIJIJXDE-WBVHZDCISA-O
MW362.48 g/mol
LogP1.18
Rot. Bonds2

About 4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 11928356) has the molecular formula C18H24N3O3S+ and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID11928356
Molecular FormulaC18H24N3O3S+
Molecular Weight362.48 g/mol
Exact Mass362.15
IUPAC Name4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C18H23N3O3S/c1-11-5-6-16-14(9-11)15-10-20(4)8-7-17(15)21(16)25(22,23)18-12(2)19-24-13(18)3/h5-6,9,15,17H,7-8,10H2,1-4H3/p+1/t15-,17+/m1/s1
InChIKeyOTAYCLPIJIJXDE-WBVHZDCISA-O
XLogP1.18
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

(4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928310
(4aS,9bR)-2,8-dimethyl-5-thiophen-2-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11945110
(4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 6569303
(4aS,9bR)-2,8-dimethyl-5-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928306
(4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928250
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
CID 11914129
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone
CID 6596221
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone
CID 11913504
(4aS,9bR)-2,8-dimethyl-N-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
CID 11860583
(4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2317311
4-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 110289034
(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 71694756

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 11928356) is 4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is Cc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2S(=O)(=O)c1c(C)noc1C.
What is the InChIKey of 4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is OTAYCLPIJIJXDE-WBVHZDCISA-O. The full InChI is InChI=1S/C18H23N3O3S/c1-11-5-6-16-14(9-11)15-10-20(4)8-7-17(15)21(16)25(22,23)18-12(2)19-24-13(18)3/h5-6,9,15,17H,7-8,10H2,1-4H3/p+1/t15-,17+/m1/s1.
What are the key properties of 4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 362.48 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 11928356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).