1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate

C16H17ClN2O2 — CID 25234436

IUPAC1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate
SMILESO=C(OCC12CCN(CC1)C2)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H17ClN2O2/c17-11-1-2-14-12(7-11)13(8-18-14)15(20)21-10-16-3-5-19(9-16)6-4-16/h1-2,7-8,18H,3-6,9-10H2
InChIKeyYNUMJLHUOOGLJA-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.07
Rot. Bonds3

About 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate

1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate (PubChem CID 25234436) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate
PubChem CID25234436
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate
SMILESO=C(OCC12CCN(CC1)C2)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H17ClN2O2/c17-11-1-2-14-12(7-11)13(8-18-14)15(20)21-10-16-3-5-19(9-16)6-4-16/h1-2,7-8,18H,3-6,9-10H2
InChIKeyYNUMJLHUOOGLJA-UHFFFAOYSA-N
XLogP3.07
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate (CID 25234436) is 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate is O=C(OCC12CCN(CC1)C2)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate?
The InChIKey is YNUMJLHUOOGLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-11-1-2-14-12(7-11)13(8-18-14)15(20)21-10-16-3-5-19(9-16)6-4-16/h1-2,7-8,18H,3-6,9-10H2.
What are the key properties of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate?
1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate has a molecular weight of 304.78 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate is sourced from PubChem (CID 25234436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).