(5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline

C22H24N2S — CID 14107796

IUPAC(5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@H](CSc2ccccc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21
InChIInChI=1S/C22H24N2S/c1-24-13-15(14-25-17-6-3-2-4-7-17)10-19-18-8-5-9-20-22(18)16(12-23-20)11-21(19)24/h2-10,15-16,21,23H,11-14H2,1H3/t15-,16-,21-/m1/s1
InChIKeyOONDWRMFJIXGII-WHSLLNHNSA-N
MW348.51 g/mol
LogP4.71
Rot. Bonds3

About (5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline

(5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 14107796) has the molecular formula C22H24N2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID14107796
Molecular FormulaC22H24N2S
Molecular Weight348.51 g/mol
Exact Mass348.17
IUPAC Name(5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@H](CSc2ccccc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21
InChIInChI=1S/C22H24N2S/c1-24-13-15(14-25-17-6-3-2-4-7-17)10-19-18-8-5-9-20-22(18)16(12-23-20)11-21(19)24/h2-10,15-16,21,23H,11-14H2,1H3/t15-,16-,21-/m1/s1
InChIKeyOONDWRMFJIXGII-WHSLLNHNSA-N
XLogP4.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline with MolForge

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Related Compounds

(3beta,5beta,8beta)-9,10-Didehydro-2,3-dihydro-6-methyl-8-(methylthiomethyl) ergoline
CID 14107790
(3beta,5beta,8beta)-9,10-Didehydro-2,3-dihydro-6-methylergoline-8-acetonitrile
CID 14107793
(3beta,5beta,8beta)-9,10-Didehydro-2,3-dihydro-8-methyl-6-propylergoline
CID 14107810
(5aS,6aR,9R)-7,9-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
CID 14107776
(5aS,6aR,9S)-7,9-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
CID 14107777
(5aS,6aR)-7-methyl-9-methylidene-4,5,5a,6,6a,8-hexahydroindolo[4,3-fg]quinoline
CID 14107786
(5aS,6aR,10aR)-7,9-dimethyl-5,5a,6,6a,8,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 14107816
(2S,11R)-10-methyl-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(20),3,5,7,16,18-hexaene
CID 44334635
(3S)-5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole
CID 154699501
(5aS,6aR,9R)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
CID 90672157
(5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
CID 90672158
(5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
CID 90672159

Frequently Asked Questions

What is the IUPAC name of (5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline (CID 14107796) is (5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline is CN1C[C@H](CSc2ccccc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21.
What is the InChIKey of (5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is OONDWRMFJIXGII-WHSLLNHNSA-N. The full InChI is InChI=1S/C22H24N2S/c1-24-13-15(14-25-17-6-3-2-4-7-17)10-19-18-8-5-9-20-22(18)16(12-23-20)11-21(19)24/h2-10,15-16,21,23H,11-14H2,1H3/t15-,16-,21-/m1/s1.
What are the key properties of (5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
(5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 348.51 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6aR,9R)-7-methyl-9-(phenylsulfanylmethyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 14107796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).