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

C20H22F3N2O2S+ — CID 11928250

IUPAC(4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O2S/c1-13-6-7-18-16(10-13)17-12-24(2)9-8-19(17)25(18)28(26,27)15-5-3-4-14(11-15)20(21,22)23/h3-7,10-11,17,19H,8-9,12H2,1-2H3/p+1/t17-,19-/m0/s1
InChIKeyVUYGIQSPVVCKRS-HKUYNNGSSA-O
MW411.47 g/mol
LogP2.59
Rot. Bonds2

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

(4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium (PubChem CID 11928250) has the molecular formula C20H22F3N2O2S+ and a molecular weight of 411.47 g/mol. Its IUPAC name is (4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium.

Molecular Properties

Compound Name(4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
PubChem CID11928250
Molecular FormulaC20H22F3N2O2S+
Molecular Weight411.47 g/mol
Exact Mass411.13
IUPAC Name(4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O2S/c1-13-6-7-18-16(10-13)17-12-24(2)9-8-19(17)25(18)28(26,27)15-5-3-4-14(11-15)20(21,22)23/h3-7,10-11,17,19H,8-9,12H2,1-2H3/p+1/t17-,19-/m0/s1
InChIKeyVUYGIQSPVVCKRS-HKUYNNGSSA-O
XLogP2.59
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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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)-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
2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 4693847
(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)-2,8-dimethyl-5-thiophen-2-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11945110
(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2476790
2,8-dimethyl-5-(3-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 42913085
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
6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine
CID 69118500
(4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 25442954
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

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The IUPAC name of (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) is (4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium.
What is the SMILES notation for (4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The canonical SMILES for (4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium is Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The InChIKey is VUYGIQSPVVCKRS-HKUYNNGSSA-O. The full InChI is InChI=1S/C20H21F3N2O2S/c1-13-6-7-18-16(10-13)17-12-24(2)9-8-19(17)25(18)28(26,27)15-5-3-4-14(11-15)20(21,22)23/h3-7,10-11,17,19H,8-9,12H2,1-2H3/p+1/t17-,19-/m0/s1.
What are the key properties of (4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
(4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium has a molecular weight of 411.47 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium is sourced from PubChem (CID 11928250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).