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

C21H27N2O2S+ — CID 11928292

IUPAC(4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
SMILESCc1ccc(S(=O)(=O)N2c3ccc(C)cc3[C@@H]3C[NH+](C)CC[C@@H]32)c(C)c1
InChIInChI=1S/C21H26N2O2S/c1-14-6-8-21(16(3)11-14)26(24,25)23-19-7-5-15(2)12-17(19)18-13-22(4)10-9-20(18)23/h5-8,11-12,18,20H,9-10,13H2,1-4H3/p+1/t18-,20-/m0/s1
InChIKeyXAJVXDOKUGCKEC-ICSRJNTNSA-O
MW371.53 g/mol
LogP2.19
Rot. Bonds2

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

(4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium (PubChem CID 11928292) has the molecular formula C21H27N2O2S+ and a molecular weight of 371.53 g/mol. Its IUPAC name is (4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium.

Molecular Properties

Compound Name(4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
PubChem CID11928292
Molecular FormulaC21H27N2O2S+
Molecular Weight371.53 g/mol
Exact Mass371.18
IUPAC Name(4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
SMILESCc1ccc(S(=O)(=O)N2c3ccc(C)cc3[C@@H]3C[NH+](C)CC[C@@H]32)c(C)c1
InChIInChI=1S/C21H26N2O2S/c1-14-6-8-21(16(3)11-14)26(24,25)23-19-7-5-15(2)12-17(19)18-13-22(4)10-9-20(18)23/h5-8,11-12,18,20H,9-10,13H2,1-4H3/p+1/t18-,20-/m0/s1
InChIKeyXAJVXDOKUGCKEC-ICSRJNTNSA-O
XLogP2.19
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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,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)-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)-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)-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-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 4693847
(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)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone
CID 6988224
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
CID 11914129
[(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,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

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The IUPAC name of (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) is (4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium.
What is the SMILES notation for (4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The canonical SMILES for (4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium is Cc1ccc(S(=O)(=O)N2c3ccc(C)cc3[C@@H]3C[NH+](C)CC[C@@H]32)c(C)c1.
What is the InChIKey of (4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The InChIKey is XAJVXDOKUGCKEC-ICSRJNTNSA-O. The full InChI is InChI=1S/C21H26N2O2S/c1-14-6-8-21(16(3)11-14)26(24,25)23-19-7-5-15(2)12-17(19)18-13-22(4)10-9-20(18)23/h5-8,11-12,18,20H,9-10,13H2,1-4H3/p+1/t18-,20-/m0/s1.
What are the key properties of (4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
(4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium has a molecular weight of 371.53 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium is sourced from PubChem (CID 11928292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).