(4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium

C19H21F2N2O2S+ — CID 11928310

IUPAC(4aS,9bR)-5-(2,6-difluorophenyl)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)c1c(F)cccc1F
InChIInChI=1S/C19H20F2N2O2S/c1-12-6-7-17-13(10-12)14-11-22(2)9-8-18(14)23(17)26(24,25)19-15(20)4-3-5-16(19)21/h3-7,10,14,18H,8-9,11H2,1-2H3/p+1/t14-,18-/m0/s1
InChIKeySXNPGHBJMLLBSI-KSSFIOAISA-O
MW379.45 g/mol
LogP1.85
Rot. Bonds2

About (4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium

(4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium (PubChem CID 11928310) has the molecular formula C19H21F2N2O2S+ and a molecular weight of 379.45 g/mol. Its IUPAC name is (4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium.

Molecular Properties

Compound Name(4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
PubChem CID11928310
Molecular FormulaC19H21F2N2O2S+
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name(4aS,9bR)-5-(2,6-difluorophenyl)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)c1c(F)cccc1F
InChIInChI=1S/C19H20F2N2O2S/c1-12-6-7-17-13(10-12)14-11-22(2)9-8-18(14)23(17)26(24,25)19-15(20)4-3-5-16(19)21/h3-7,10,14,18H,8-9,11H2,1-2H3/p+1/t14-,18-/m0/s1
InChIKeySXNPGHBJMLLBSI-KSSFIOAISA-O
XLogP1.85
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium with MolForge

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Related Compounds

(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-(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-(2,4-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-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928250
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-5-thiophen-2-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11945110
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-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
1-[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-methylpropan-1-one
CID 6569988
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,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The IUPAC name of (4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium (CID 11928310) is (4aS,9bR)-5-(2,6-difluorophenyl)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-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The canonical SMILES for (4aS,9bR)-5-(2,6-difluorophenyl)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)c1c(F)cccc1F.
What is the InChIKey of (4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
The InChIKey is SXNPGHBJMLLBSI-KSSFIOAISA-O. The full InChI is InChI=1S/C19H20F2N2O2S/c1-12-6-7-17-13(10-12)14-11-22(2)9-8-18(14)23(17)26(24,25)19-15(20)4-3-5-16(19)21/h3-7,10,14,18H,8-9,11H2,1-2H3/p+1/t14-,18-/m0/s1.
What are the key properties of (4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium?
(4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium has a molecular weight of 379.45 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium is sourced from PubChem (CID 11928310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).