N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide

C28H28N4O5 — CID 59700215

About N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide

N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide (PubChem CID 59700215) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 59700215
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N1CCC(O)C1
• InChI: InChI=1S/C28H28N4O5/c1-36-16-26(34)31-24-8-7-17(11-22(24)28(35)32-10-9-19(33)15-32)18-12-21-23(14-30-27(21)29-13-18)20-5-3-4-6-25(20)37-2/h3-8,11-14,19,33H,9-10,15-16H2,1-2H3,(H,29,30)(H,31,34)
• InChIKey: ZCAYQTGWUQAUTI-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 116.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide (CID 59700215) is N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide?

The canonical SMILES for N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N1CCC(O)C1.

What is the InChIKey of N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide?

The InChIKey is ZCAYQTGWUQAUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-36-16-26(34)31-24-8-7-17(11-22(24)28(35)32-10-9-19(33)15-32)18-12-21-23(14-30-27(21)29-13-18)20-5-3-4-6-25(20)37-2/h3-8,11-14,19,33H,9-10,15-16H2,1-2H3,(H,29,30)(H,31,34).

What are the key properties of N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide?

N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide has a molecular weight of 500.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 59700215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).