2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium

C18H22N3O2S+ — CID 4693847

IUPAC2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
SMILESCc1ccc2c(c1)C1C[NH+](C)CCC1N2S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H21N3O2S/c1-13-5-6-17-15(10-13)16-12-20(2)9-7-18(16)21(17)24(22,23)14-4-3-8-19-11-14/h3-6,8,10-11,16,18H,7,9,12H2,1-2H3/p+1
InChIKeyBAIZBNFYYHPVHK-UHFFFAOYSA-O
MW344.46 g/mol
LogP0.97
Rot. Bonds2

About 2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium

2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium (PubChem CID 4693847) has the molecular formula C18H22N3O2S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is 2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium.

Molecular Properties

Compound Name2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
PubChem CID4693847
Molecular FormulaC18H22N3O2S+
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
SMILESCc1ccc2c(c1)C1C[NH+](C)CCC1N2S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H21N3O2S/c1-13-5-6-17-15(10-13)16-12-20(2)9-7-18(16)21(17)24(22,23)14-4-3-8-19-11-14/h3-6,8,10-11,16,18H,7,9,12H2,1-2H3/p+1
InChIKeyBAIZBNFYYHPVHK-UHFFFAOYSA-O
XLogP0.97
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928250
(4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928292
(4aS,9bR)-5-(2,6-dichlorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928302
(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
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
2,8-dimethyl-5-(3-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 42913085
3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2332096
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
CID 11914129
(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 71694756
2,8-dimethyl-5-naphthalen-2-ylsulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 4790667

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The IUPAC name of 2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium (CID 4693847) is 2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium.
What is the SMILES notation for 2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The canonical SMILES for 2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium is Cc1ccc2c(c1)C1C[NH+](C)CCC1N2S(=O)(=O)c1cccnc1.
What is the InChIKey of 2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The InChIKey is BAIZBNFYYHPVHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O2S/c1-13-5-6-17-15(10-13)16-12-20(2)9-7-18(16)21(17)24(22,23)14-4-3-8-19-11-14/h3-6,8,10-11,16,18H,7,9,12H2,1-2H3/p+1.
What are the key properties of 2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium has a molecular weight of 344.46 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium is sourced from PubChem (CID 4693847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).