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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10660877, Example 692
CID 139447345
3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137034241
3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137087962
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazole
CID 137088328
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-1H-indazole
CID 137088429
5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 137114111
3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137115499
5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 137115921
N-propan-2-yl-5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 137116798
N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137117041
5-[3-(4-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 137312950
US10660877, Example 689
CID 134329314

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).