1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate

C18H22N2O2 — CID 118644629

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate
SMILESCc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1
InChIInChI=1S/C18H22N2O2/c1-13-2-3-16-14(10-13)15(11-19-16)17(21)22-12-18-4-7-20(8-5-18)9-6-18/h2-3,10-11,19H,4-9,12H2,1H3
InChIKeyYSVWQQHBTPMQMR-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.12
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate

1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate (PubChem CID 118644629) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate
PubChem CID118644629
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate
SMILESCc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1
InChIInChI=1S/C18H22N2O2/c1-13-2-3-16-14(10-13)15(11-19-16)17(21)22-12-18-4-7-20(8-5-18)9-6-18/h2-3,10-11,19H,4-9,12H2,1H3
InChIKeyYSVWQQHBTPMQMR-UHFFFAOYSA-N
XLogP3.12
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 656665
CID 656665
CID 3148
CID 3148
CID 14476155
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CID 60654
CID 60654
CID 11503972
CID 11503972
CID 656664
CID 656664
CID 2737635
CID 2737635
CID 119376
CID 119376
CID 589098
CID 589098
CID 3033818
CID 3033818
CID 9818540
CID 9818540
CID 3033817
CID 3033817

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate (CID 118644629) is 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate is Cc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate?
The InChIKey is YSVWQQHBTPMQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13-2-3-16-14(10-13)15(11-19-16)17(21)22-12-18-4-7-20(8-5-18)9-6-18/h2-3,10-11,19H,4-9,12H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate?
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 118644629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).