N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine

C28H24N6 — CID 137087602

About N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine

N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine (PubChem CID 137087602) has the molecular formula C28H24N6 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine
• PubChem CID: 137087602
• Molecular Formula: C28H24N6
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.21
• IUPAC Name: N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine
• SMILES: CCNCc1cccc(-c2cnc3n[nH]c(-c4cc5c(-c6cccnc6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H24N6/c1-2-29-15-18-6-3-7-19(12-18)21-13-24-27(33-34-28(24)31-17-21)26-14-23-22(9-4-10-25(23)32-26)20-8-5-11-30-16-20/h3-14,16-17,29,32H,2,15H2,1H3,(H,31,33,34)
• InChIKey: MOAPKZIHFDWFSJ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine?

The IUPAC name of N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine (CID 137087602) is N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine.

What is the SMILES notation for N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine?

The canonical SMILES for N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine is CCNCc1cccc(-c2cnc3n[nH]c(-c4cc5c(-c6cccnc6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine?

The InChIKey is MOAPKZIHFDWFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6/c1-2-29-15-18-6-3-7-19(12-18)21-13-24-27(33-34-28(24)31-17-21)26-14-23-22(9-4-10-25(23)32-26)20-8-5-11-30-16-20/h3-14,16-17,29,32H,2,15H2,1H3,(H,31,33,34).

What are the key properties of N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine?

N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine has a molecular weight of 444.54 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 137087602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).