[(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate

C18H24N2O3S — CID 88808467

IUPAC[(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate
SMILESCN1C[C@](C)(COS(C)(=O)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C18H24N2O3S/c1-18(11-23-24(3,21)22)8-14-13-5-4-6-15-17(13)12(9-19-15)7-16(14)20(2)10-18/h4-6,9,14,16,19H,7-8,10-11H2,1-3H3/t14?,16-,18-/m1/s1
InChIKeyDZLGXHFSEZGJNV-NBSGVIAVSA-N
MW348.47 g/mol
LogP2.49
Rot. Bonds3

About [(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate

[(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate (PubChem CID 88808467) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is [(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate
PubChem CID88808467
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name[(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate
SMILESCN1C[C@](C)(COS(C)(=O)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C18H24N2O3S/c1-18(11-23-24(3,21)22)8-14-13-5-4-6-15-17(13)12(9-19-15)7-16(14)20(2)10-18/h4-6,9,14,16,19H,7-8,10-11H2,1-3H3/t14?,16-,18-/m1/s1
InChIKeyDZLGXHFSEZGJNV-NBSGVIAVSA-N
XLogP2.49
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(6aR,9S,10aR)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methanol
CID 70622855
2-[(6aR,9S)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 70622844
ethyl (6aR,9R,10aR)-9-(methoxymethyl)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 70584794
(6aR,10aR)-9-cyclopentyl-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 67725174
[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl butane-1-sulfonate
CID 88810743
[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
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
3-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propanethial
CID 90108117
2-[(9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 10364519
(6aR,9R,10aR)-7-methyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;hydrochloride
CID 21154393
[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 54474973
(6aR,9R,10aR)-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid
CID 88782793

Frequently Asked Questions

What is the IUPAC name of [(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate?
The IUPAC name of [(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate (CID 88808467) is [(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate.
What is the SMILES notation for [(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate?
The canonical SMILES for [(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate is CN1C[C@](C)(COS(C)(=O)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of [(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate?
The InChIKey is DZLGXHFSEZGJNV-NBSGVIAVSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-18(11-23-24(3,21)22)8-14-13-5-4-6-15-17(13)12(9-19-15)7-16(14)20(2)10-18/h4-6,9,14,16,19H,7-8,10-11H2,1-3H3/t14?,16-,18-/m1/s1.
What are the key properties of [(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate?
[(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate has a molecular weight of 348.47 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R)-7,9-dimethyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate is sourced from PubChem (CID 88808467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).