[(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate

C20H26N2O3S2 — CID 88783180

IUPAC[(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate
SMILESC=CCN1CC(CSC)C[C@H]2c3cccc4c3c(cn4OS(C)(=O)=O)C[C@@H]21
InChIInChI=1S/C20H26N2O3S2/c1-4-8-21-11-14(13-26-2)9-17-16-6-5-7-18-20(16)15(10-19(17)21)12-22(18)25-27(3,23)24/h4-7,12,14,17,19H,1,8-11,13H2,2-3H3/t14?,17-,19-/m0/s1
InChIKeyINCZUVCKFLUSJP-WGAGKFISSA-N
MW406.57 g/mol
LogP2.91
Rot. Bonds6

About [(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate

[(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate (PubChem CID 88783180) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is [(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate
PubChem CID88783180
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name[(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate
SMILESC=CCN1CC(CSC)C[C@H]2c3cccc4c3c(cn4OS(C)(=O)=O)C[C@@H]21
InChIInChI=1S/C20H26N2O3S2/c1-4-8-21-11-14(13-26-2)9-17-16-6-5-7-18-20(16)15(10-19(17)21)12-22(18)25-27(3,23)24/h4-7,12,14,17,19H,1,8-11,13H2,2-3H3/t14?,17-,19-/m0/s1
InChIKeyINCZUVCKFLUSJP-WGAGKFISSA-N
XLogP2.91
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate with MolForge

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Related Compounds

(6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57132459
ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate
CID 163285468
3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid
CID 70430476
[(6aR,9R,10aR)-9-[3-(dimethylamino)propylcarbamoyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] N-ethylmethanimidate
CID 59841565
(6aR,10aR)-7-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57083627
(9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 11392877
3-(oxan-4-yl)propyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 18610676
(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid
CID 87721956
(6aR,9R)-N-[ethyl(methyl)carbamoyl]-4-methyl-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 89200297
1-[[(6aR,9R)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 88654900
N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-4-methyl-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;ethane
CID 143733613
(Z)-but-2-enedioic acid;(2R,4R,7R)-4-(methylsulfanylmethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene
CID 70528473

Frequently Asked Questions

What is the IUPAC name of [(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate?
The IUPAC name of [(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate (CID 88783180) is [(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate.
What is the SMILES notation for [(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate?
The canonical SMILES for [(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate is C=CCN1CC(CSC)C[C@H]2c3cccc4c3c(cn4OS(C)(=O)=O)C[C@@H]21.
What is the InChIKey of [(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate?
The InChIKey is INCZUVCKFLUSJP-WGAGKFISSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-4-8-21-11-14(13-26-2)9-17-16-6-5-7-18-20(16)15(10-19(17)21)12-22(18)25-27(3,23)24/h4-7,12,14,17,19H,1,8-11,13H2,2-3H3/t14?,17-,19-/m0/s1.
What are the key properties of [(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate?
[(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate has a molecular weight of 406.57 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate is sourced from PubChem (CID 88783180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).