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

C17H19ClN2O2 — CID 25234271

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H19ClN2O2/c18-12-1-2-15-13(9-12)14(10-19-15)16(21)22-11-17-3-6-20(7-4-17)8-5-17/h1-2,9-10,19H,3-8,11H2
InChIKeyMDDRPRHJXXDKKV-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.46
Rot. Bonds3

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

1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate (PubChem CID 25234271) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate
PubChem CID25234271
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H19ClN2O2/c18-12-1-2-15-13(9-12)14(10-19-15)16(21)22-11-17-3-6-20(7-4-17)8-5-17/h1-2,9-10,19H,3-8,11H2
InChIKeyMDDRPRHJXXDKKV-UHFFFAOYSA-N
XLogP3.46
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate (CID 25234271) is 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate is O=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate?
The InChIKey is MDDRPRHJXXDKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c18-12-1-2-15-13(9-12)14(10-19-15)16(21)22-11-17-3-6-20(7-4-17)8-5-17/h1-2,9-10,19H,3-8,11H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate?
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate has a molecular weight of 318.80 g/mol, XLogP of 3.46, 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-chloro-1H-indole-3-carboxylate is sourced from PubChem (CID 25234271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).