[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate

C17H20N2O2 — CID 45280622

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate
SMILES[2H]c1cc([2H])c2c(C(=O)OC3C[C@H]4CC[C@@H](C3)N4C)c[nH]c2c1
InChIInChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?/i3D,4D
InChIKeyZNRGQMMCGHDTEI-SRZOYOCNSA-N
MW286.37 g/mol
LogP2.95
Rot. Bonds2

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate (PubChem CID 45280622) has the molecular formula C17H20N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate
PubChem CID45280622
Molecular FormulaC17H20N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate
SMILES[2H]c1cc([2H])c2c(C(=O)OC3C[C@H]4CC[C@@H](C3)N4C)c[nH]c2c1
InChIInChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?/i3D,4D
InChIKeyZNRGQMMCGHDTEI-SRZOYOCNSA-N
XLogP2.95
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate with MolForge

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Related Compounds

[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-deuterio-1H-indole-3-carboxylate
CID 89080439
[(1S,5R)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 4,5,7-trideuterio-1H-indole-3-carboxylate
CID 45280446
[(1S,5R)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 6,7-dideuterio-1H-indole-3-carboxylate
CID 45280388
methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 57330916
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-1H-indole-3-carboxylate
CID 14578818
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-hydroxy-1H-indole-3-carboxylate
CID 154699579
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 75059242
2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 164512876
[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 89080474
[(1R,5S,6R)-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1H-indole-3-carboxylate
CID 23376538
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate
CID 6949912
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate (CID 45280622) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate is [2H]c1cc([2H])c2c(C(=O)OC3C[C@H]4CC[C@@H](C3)N4C)c[nH]c2c1.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate?
The InChIKey is ZNRGQMMCGHDTEI-SRZOYOCNSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?/i3D,4D.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate is sourced from PubChem (CID 45280622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).