[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate

C18H22N2O2 — CID 89080474

IUPAC[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
SMILES[2H]C([2H])(C)N1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIInChI=1S/C18H22N2O2/c1-2-20-12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14,19H,2,7-10H2,1H3/i2D2
InChIKeyTZFLJTUNYCCPFV-CBTSVUPCSA-N
MW300.40 g/mol
LogP3.34
Rot. Bonds3

About [8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate

[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate (PubChem CID 89080474) has the molecular formula C18H22N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is [8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
PubChem CID89080474
Molecular FormulaC18H22N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
SMILES[2H]C([2H])(C)N1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIInChI=1S/C18H22N2O2/c1-2-20-12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14,19H,2,7-10H2,1H3/i2D2
InChIKeyTZFLJTUNYCCPFV-CBTSVUPCSA-N
XLogP3.34
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate with MolForge

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Related Compounds

methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 57330916
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-deuterio-1H-indole-3-carboxylate
CID 89080439
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
[(3S,7R,10R)-10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate
CID 91617591
[(1S,5R)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 6,7-dideuterio-1H-indole-3-carboxylate
CID 45280388
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4,6-dideuterio-1H-indole-3-carboxylate
CID 45280622
[(1R,5S,6R)-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1H-indole-3-carboxylate
CID 23376538
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-hydroxy-1H-indole-3-carboxylate
CID 154699579
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-1H-indole-3-carboxylate
CID 14578818
[(5S)-10-oxo-12-azatricyclo[7.3.0.03,12]dodecan-5-yl] 1H-indole-3-carboxylate
CID 70314846
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 75059242
[(3S,7S)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 25173178

Frequently Asked Questions

What is the IUPAC name of [8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate?
The IUPAC name of [8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate (CID 89080474) is [8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for [8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate?
The canonical SMILES for [8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate is [2H]C([2H])(C)N1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.
What is the InChIKey of [8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate?
The InChIKey is TZFLJTUNYCCPFV-CBTSVUPCSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-20-12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17/h3-6,11-14,19H,2,7-10H2,1H3/i2D2.
What are the key properties of [8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate?
[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 89080474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).