methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate

C17H20N2O2 — CID 14107802

IUPACmethyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESCOC(=O)[C@@H]1C=C2c3cccc4c3[C@@H](CN4)C[C@H]2N(C)C1
InChIInChI=1S/C17H20N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-6,10-11,15,18H,7-9H2,1-2H3/t10-,11-,15-/m1/s1
InChIKeyQHPIQBQUPWPAGX-UEKVPHQBSA-N
MW284.36 g/mol
LogP2.09
Rot. Bonds1

About methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate

methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 14107802) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
PubChem CID14107802
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
SMILESCOC(=O)[C@@H]1C=C2c3cccc4c3[C@@H](CN4)C[C@H]2N(C)C1
InChIInChI=1S/C17H20N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-6,10-11,15,18H,7-9H2,1-2H3/t10-,11-,15-/m1/s1
InChIKeyQHPIQBQUPWPAGX-UEKVPHQBSA-N
XLogP2.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate with MolForge

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Related Compounds

(3beta)-2,3-Dihydrolysergol
CID 14107782
(3beta,5beta,8beta)-9,10-Didehydro-2,3-dihydro-6-methylergoline-8-acetonitrile
CID 14107793
(3beta,5beta,8beta)-9,10-Didehydro-2,3-dihydro-8-methyl-6-propylergoline
CID 14107810
(5aS,6aR,9R)-7,9-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
CID 14107776
(5aS,6aR,9S)-7,9-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
CID 14107777
(5aS,6aR)-7-methyl-9-methylidene-4,5,5a,6,6a,8-hexahydroindolo[4,3-fg]quinoline
CID 14107786
(5aS,6aR,9R,10aR)-7,9-dimethyl-5,5a,6,6a,8,9,10,10a-octahydro-4H-indolo[4,3-fg]quinoline
CID 14107814
(5aS,6aR,10aR)-7,9-dimethyl-5,5a,6,6a,8,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 14107816
methyl 5,11-dimethyl-1,5a,6,10b-tetrahydro-2H-pyrido[4,3-b]carbazole-2-carboxylate
CID 370277
methyl (1R,2R,10R,12S,13R,17S)-12,13,17-trimethyl-3-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-4,6,8,16(20)-tetraene-17-carboxylate
CID 76332400
(5aS,6aR,9R)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
CID 90672157
(5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
CID 90672158

Frequently Asked Questions

What is the IUPAC name of methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The IUPAC name of methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate (CID 14107802) is methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate.
What is the SMILES notation for methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The canonical SMILES for methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate is COC(=O)[C@@H]1C=C2c3cccc4c3[C@@H](CN4)C[C@H]2N(C)C1.
What is the InChIKey of methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
The InChIKey is QHPIQBQUPWPAGX-UEKVPHQBSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-6,10-11,15,18H,7-9H2,1-2H3/t10-,11-,15-/m1/s1.
What are the key properties of methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate?
methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 14107802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).