methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate

C18H22N2O2 — CID 12782970

IUPACmethyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C18H22N2O2/c1-20-10-11(7-17(21)22-2)6-14-13-4-3-5-15-18(13)12(9-19-15)8-16(14)20/h3-5,9,11,14,16,19H,6-8,10H2,1-2H3/t11-,14+,16+/m0/s1
InChIKeyRDGXEUOZZIKDAJ-SGIREYDYSA-N
MW298.39 g/mol
LogP2.69
Rot. Bonds2

About methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate

methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate (PubChem CID 12782970) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
PubChem CID12782970
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C18H22N2O2/c1-20-10-11(7-17(21)22-2)6-14-13-4-3-5-15-18(13)12(9-19-15)8-16(14)20/h3-5,9,11,14,16,19H,6-8,10H2,1-2H3/t11-,14+,16+/m0/s1
InChIKeyRDGXEUOZZIKDAJ-SGIREYDYSA-N
XLogP2.69
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate?
The IUPAC name of methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate (CID 12782970) is methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate.
What is the SMILES notation for methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate?
The canonical SMILES for methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate is COC(=O)C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate?
The InChIKey is RDGXEUOZZIKDAJ-SGIREYDYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-20-10-11(7-17(21)22-2)6-14-13-4-3-5-15-18(13)12(9-19-15)8-16(14)20/h3-5,9,11,14,16,19H,6-8,10H2,1-2H3/t11-,14+,16+/m0/s1.
What are the key properties of methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate?
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate has a molecular weight of 298.39 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate is sourced from PubChem (CID 12782970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).