2-methyl-N-[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide

C27H22N6OS — CID 137041319

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

2-methyl-N-[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 137041319) has the molecular formula C27H22N6OS and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-methyl-N-[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
• PubChem CID: 137041319
• Molecular Formula: C27H22N6OS
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.16
• IUPAC Name: 2-methyl-N-[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
• SMILES: CC(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccs6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C27H22N6OS/c1-15(2)27(34)30-18-9-16(12-28-14-18)17-10-21-25(32-33-26(21)29-13-17)23-11-20-19(24-7-4-8-35-24)5-3-6-22(20)31-23/h3-15,31H,1-2H3,(H,30,34)(H,29,32,33)
• InChIKey: OFBMAOJGGFKRJU-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (CID 137041319) is 2-methyl-N-[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.

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

The canonical SMILES for 2-methyl-N-[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is CC(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccs6)cccc5[nH]4)c3c2)c1.

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

The InChIKey is OFBMAOJGGFKRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6OS/c1-15(2)27(34)30-18-9-16(12-28-14-18)17-10-21-25(32-33-26(21)29-13-17)23-11-20-19(24-7-4-8-35-24)5-3-6-22(20)31-23/h3-15,31H,1-2H3,(H,30,34)(H,29,32,33).

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

2-methyl-N-[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 478.58 g/mol, XLogP of 6.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[5-[3-(4-thiophen-2-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 137041319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).