N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide

C29H24N6O2S — CID 137111616

About N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 137111616) has the molecular formula C29H24N6O2S and a molecular weight of 520.62 g/mol. Its IUPAC name is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
• PubChem CID: 137111616
• Molecular Formula: C29H24N6O2S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.17
• IUPAC Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
• SMILES: CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)C)c6)cc45)cc23)s1
• InChI: InChI=1S/C29H24N6O2S/c1-15(2)29(37)32-19-10-18(13-30-14-19)17-4-5-23-22(11-17)27(35-34-23)24-12-21-20(8-9-31-28(21)33-24)26-7-6-25(38-26)16(3)36/h4-15H,1-3H3,(H,31,33)(H,32,37)(H,34,35)
• InChIKey: PONMKQYYKVKOFG-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

The IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 137111616) is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

The canonical SMILES for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide is CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)C)c6)cc45)cc23)s1.

What is the InChIKey of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

The InChIKey is PONMKQYYKVKOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2S/c1-15(2)29(37)32-19-10-18(13-30-14-19)17-4-5-23-22(11-17)27(35-34-23)24-12-21-20(8-9-31-28(21)33-24)26-7-6-25(38-26)16(3)36/h4-15H,1-3H3,(H,31,33)(H,32,37)(H,34,35).

What are the key properties of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 520.62 g/mol, XLogP of 6.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 137111616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).