(6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

C21H26N2S — CID 57132459

IUPAC(6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESC=CCN1CC(CSC)C[C@@H]2c3cccc4[nH]c(C=C)c(c34)C[C@H]21
InChIInChI=1S/C21H26N2S/c1-4-9-23-12-14(13-24-3)10-16-15-7-6-8-19-21(15)17(11-20(16)23)18(5-2)22-19/h4-8,14,16,20,22H,1-2,9-13H2,3H3/t14?,16-,20-/m1/s1
InChIKeyKRNBOKYGBYNONH-ANGYQSCVSA-N
MW338.52 g/mol
LogP4.69
Rot. Bonds5

About (6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

(6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 57132459) has the molecular formula C21H26N2S and a molecular weight of 338.52 g/mol. Its IUPAC name is (6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID57132459
Molecular FormulaC21H26N2S
Molecular Weight338.52 g/mol
Exact Mass338.18
IUPAC Name(6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESC=CCN1CC(CSC)C[C@@H]2c3cccc4[nH]c(C=C)c(c34)C[C@H]21
InChIInChI=1S/C21H26N2S/c1-4-9-23-12-14(13-24-3)10-16-15-7-6-8-19-21(15)17(11-20(16)23)18(5-2)22-19/h4-8,14,16,20,22H,1-2,9-13H2,3H3/t14?,16-,20-/m1/s1
InChIKeyKRNBOKYGBYNONH-ANGYQSCVSA-N
XLogP4.69
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline with MolForge

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Related Compounds

[(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol
CID 67885650
[(6aS,10aS)-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] methanesulfonate
CID 88783180
(6aR,9R)-7-methyl-9-(methylsulfanylmethyl)-5-propylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 70369595
(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
methyl (6aR,9S)-5-(morpholin-4-ylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57227232
2-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 145453287
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
(6aR,9R,10aR)-7-methyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;hydrochloride
CID 21154393
(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
(6aR,10aR)-5-ethenyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
CID 57138620
(6aR,9R)-9-(methoxymethyl)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 18652439

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (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) is (6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is C=CCN1CC(CSC)C[C@@H]2c3cccc4[nH]c(C=C)c(c34)C[C@H]21.
What is the InChIKey of (6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is KRNBOKYGBYNONH-ANGYQSCVSA-N. The full InChI is InChI=1S/C21H26N2S/c1-4-9-23-12-14(13-24-3)10-16-15-7-6-8-19-21(15)17(11-20(16)23)18(5-2)22-19/h4-8,14,16,20,22H,1-2,9-13H2,3H3/t14?,16-,20-/m1/s1.
What are the key properties of (6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
(6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 338.52 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-5-ethenyl-9-(methylsulfanylmethyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 57132459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).