2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide

C26H27N3O4 — CID 145491699

About 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide

2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide (PubChem CID 145491699) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide
• PubChem CID: 145491699
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(O)C(=O)N(C)CCCO)c3)cc12
• InChI: InChI=1S/C26H27N3O4/c1-29(11-6-12-30)26(32)24(31)18-8-5-7-17(13-18)19-14-21-22(16-28-25(21)27-15-19)20-9-3-4-10-23(20)33-2/h3-5,7-10,13-16,24,30-31H,6,11-12H2,1-2H3,(H,27,28)
• InChIKey: NWQVVBVVPJZVBL-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 98.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide?

The IUPAC name of 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide (CID 145491699) is 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide.

What is the SMILES notation for 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide?

The canonical SMILES for 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide is COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(O)C(=O)N(C)CCCO)c3)cc12.

What is the InChIKey of 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide?

The InChIKey is NWQVVBVVPJZVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-29(11-6-12-30)26(32)24(31)18-8-5-7-17(13-18)19-14-21-22(16-28-25(21)27-15-19)20-9-3-4-10-23(20)33-2/h3-5,7-10,13-16,24,30-31H,6,11-12H2,1-2H3,(H,27,28).

What are the key properties of 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide?

2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide has a molecular weight of 445.52 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-(3-hydroxypropyl)-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylacetamide is sourced from PubChem (CID 145491699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).