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

C19H22FN2O2S+ — CID 6569303

IUPAC(4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-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)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O2S/c1-13-3-8-18-16(11-13)17-12-21(2)10-9-19(17)22(18)25(23,24)15-6-4-14(20)5-7-15/h3-8,11,17,19H,9-10,12H2,1-2H3/p+1/t17-,19+/m1/s1
InChIKeyOTLGTGQTFJKEOE-MJGOQNOKSA-O
MW361.46 g/mol
LogP1.71
Rot. Bonds2

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

(4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium (PubChem CID 6569303) has the molecular formula C19H22FN2O2S+ and a molecular weight of 361.46 g/mol. Its IUPAC name is (4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium.

Molecular Properties

Compound Name(4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
PubChem CID6569303
Molecular FormulaC19H22FN2O2S+
Molecular Weight361.46 g/mol
Exact Mass361.14
IUPAC Name(4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-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)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O2S/c1-13-3-8-18-16(11-13)17-12-21(2)10-9-19(17)22(18)25(23,24)15-6-4-14(20)5-7-15/h3-8,11,17,19H,9-10,12H2,1-2H3/p+1/t17-,19+/m1/s1
InChIKeyOTLGTGQTFJKEOE-MJGOQNOKSA-O
XLogP1.71
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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)-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-(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
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-(2,6-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
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone
CID 6988224
2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 594036
2,8-dimethyl-5-naphthalen-2-ylsulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 4790667
2,8-dimethyl-5-(3-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 42913085

Frequently Asked Questions

What is the IUPAC name of (4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The IUPAC name of (4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium (CID 6569303) is (4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium.
What is the SMILES notation for (4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The canonical SMILES for (4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-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)c1ccc(F)cc1.
What is the InChIKey of (4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The InChIKey is OTLGTGQTFJKEOE-MJGOQNOKSA-O. The full InChI is InChI=1S/C19H21FN2O2S/c1-13-3-8-18-16(11-13)17-12-21(2)10-9-19(17)22(18)25(23,24)15-6-4-14(20)5-7-15/h3-8,11,17,19H,9-10,12H2,1-2H3/p+1/t17-,19+/m1/s1.
What are the key properties of (4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
(4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium has a molecular weight of 361.46 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium is sourced from PubChem (CID 6569303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).