[(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate

C18H23N2O2+ — CID 70678801

IUPAC[(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C[C@@H]1C
InChIInChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1
InChIKeyGJSSYQDXZLZOLR-IMKJFWDFSA-O
MW299.39 g/mol
LogP1.27
Rot. Bonds1

About [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate

[(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate (PubChem CID 70678801) has the molecular formula C18H23N2O2+ and a molecular weight of 299.39 g/mol. Its IUPAC name is [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate.

Molecular Properties

Compound Name[(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate
PubChem CID70678801
Molecular FormulaC18H23N2O2+
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name[(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C[C@@H]1C
InChIInChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1
InChIKeyGJSSYQDXZLZOLR-IMKJFWDFSA-O
XLogP1.27
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate?
The IUPAC name of [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate (CID 70678801) is [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate.
What is the SMILES notation for [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate?
The canonical SMILES for [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate is CC(=O)O[C@@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C[C@@H]1C.
What is the InChIKey of [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate?
The InChIKey is GJSSYQDXZLZOLR-IMKJFWDFSA-O. The full InChI is InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1.
What are the key properties of [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate?
[(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate has a molecular weight of 299.39 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-yl] acetate is sourced from PubChem (CID 70678801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).