2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C19H21N5O — CID 131702920

IUPAC2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESO=C(Cn1ccc2ccccc21)N1C2CCC1CC(n1cncn1)C2
InChIInChI=1S/C19H21N5O/c25-19(11-22-8-7-14-3-1-2-4-18(14)22)24-15-5-6-16(24)10-17(9-15)23-13-20-12-21-23/h1-4,7-8,12-13,15-17H,5-6,9-11H2
InChIKeyMACVTUJVSKOIJG-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.63
Rot. Bonds3

About 2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 131702920) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID131702920
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESO=C(Cn1ccc2ccccc21)N1C2CCC1CC(n1cncn1)C2
InChIInChI=1S/C19H21N5O/c25-19(11-22-8-7-14-3-1-2-4-18(14)22)24-15-5-6-16(24)10-17(9-15)23-13-20-12-21-23/h1-4,7-8,12-13,15-17H,5-6,9-11H2
InChIKeyMACVTUJVSKOIJG-UHFFFAOYSA-N
XLogP2.63
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 131702920) is 2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is O=C(Cn1ccc2ccccc21)N1C2CCC1CC(n1cncn1)C2.
What is the InChIKey of 2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is MACVTUJVSKOIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c25-19(11-22-8-7-14-3-1-2-4-18(14)22)24-15-5-6-16(24)10-17(9-15)23-13-20-12-21-23/h1-4,7-8,12-13,15-17H,5-6,9-11H2.
What are the key properties of 2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 335.41 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indol-1-yl-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 131702920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).