[(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate

C18H22N2O2 — CID 163185242

IUPAC[(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(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/t10-,15+,17-,18-/m1/s1
InChIKeyGJSSYQDXZLZOLR-QCNBCJRGSA-N
MW298.39 g/mol
LogP2.69
Rot. Bonds1

About [(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate

[(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate (PubChem CID 163185242) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is [(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate.

Molecular Properties

Compound Name[(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
PubChem CID163185242
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name[(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(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/t10-,15+,17-,18-/m1/s1
InChIKeyGJSSYQDXZLZOLR-QCNBCJRGSA-N
XLogP2.69
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate with MolForge

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Related Compounds

Festuclavine
CID 332915
Dihydroelymoclavine
CID 5274124
Fumigaclavine C
CID 57339223
Lysergic Acid
CID 6717
(8beta,10beta)-6,8-Dimethylergoline
CID 160462
Fumigaclavine B
CID 21589072
(7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl) acetate
CID 12309935
(-)-Fumigaclavine B
CID 12309937
methyl 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 98965
CID 22813388
CID 22813388
(3R,4S)-6-(1H-indol-7-yl)-2,2,4,5,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53322300
(6aR,9R,10aR)-9-(dimethoxymethyl)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
CID 71528206

Frequently Asked Questions

What is the IUPAC name of [(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate?
The IUPAC name of [(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate (CID 163185242) is [(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate.
What is the SMILES notation for [(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate?
The canonical SMILES for [(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate is CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C[C@H]1C.
What is the InChIKey of [(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate?
The InChIKey is GJSSYQDXZLZOLR-QCNBCJRGSA-N. 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/t10-,15+,17-,18-/m1/s1.
What are the key properties of [(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate?
[(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate has a molecular weight of 298.39 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,9R,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate is sourced from PubChem (CID 163185242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).