5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole

C54H60N12 — CID 67014139

IUPAC5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole
SMILESc1cc2cc(-c3cnn(C4CN5CCC4CC5)c3)ccc2[nH]1.c1cc2cc(-c3cnn(C4CN5CCC4CC5)c3)ccc2[nH]1.c1cc2cc(-c3cnn(C4CN5CCC4CC5)c3)ccc2[nH]1
InChIInChI=1S/3C18H20N4/c3*1-2-17-15(3-6-19-17)9-14(1)16-10-20-22(11-16)18-12-21-7-4-13(18)5-8-21/h3*1-3,6,9-11,13,18-19H,4-5,7-8,12H2
InChIKeyZDLKKOBNPIQVPN-UHFFFAOYSA-N
MW877.16 g/mol
LogP9.89
Rot. Bonds6

About 5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole

5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole (PubChem CID 67014139) has the molecular formula C54H60N12 and a molecular weight of 877.16 g/mol. Its IUPAC name is 5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole.

Molecular Properties

Compound Name5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole
PubChem CID67014139
Molecular FormulaC54H60N12
Molecular Weight877.16 g/mol
Exact Mass876.51
IUPAC Name5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole
SMILESc1cc2cc(-c3cnn(C4CN5CCC4CC5)c3)ccc2[nH]1.c1cc2cc(-c3cnn(C4CN5CCC4CC5)c3)ccc2[nH]1.c1cc2cc(-c3cnn(C4CN5CCC4CC5)c3)ccc2[nH]1
InChIInChI=1S/3C18H20N4/c3*1-2-17-15(3-6-19-17)9-14(1)16-10-20-22(11-16)18-12-21-7-4-13(18)5-8-21/h3*1-3,6,9-11,13,18-19H,4-5,7-8,12H2
InChIKeyZDLKKOBNPIQVPN-UHFFFAOYSA-N
XLogP9.89
TPSA110.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.16
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole?
The IUPAC name of 5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole (CID 67014139) is 5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole.
What is the SMILES notation for 5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole?
The canonical SMILES for 5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole is c1cc2cc(-c3cnn(C4CN5CCC4CC5)c3)ccc2[nH]1.c1cc2cc(-c3cnn(C4CN5CCC4CC5)c3)ccc2[nH]1.c1cc2cc(-c3cnn(C4CN5CCC4CC5)c3)ccc2[nH]1.
What is the InChIKey of 5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole?
The InChIKey is ZDLKKOBNPIQVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H20N4/c3*1-2-17-15(3-6-19-17)9-14(1)16-10-20-22(11-16)18-12-21-7-4-13(18)5-8-21/h3*1-3,6,9-11,13,18-19H,4-5,7-8,12H2.
What are the key properties of 5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole?
5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole has a molecular weight of 877.16 g/mol, XLogP of 9.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrazol-4-yl]-1H-indole is sourced from PubChem (CID 67014139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).