4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide

C26H28N4O5S — CID 71059690

About 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide

4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide (PubChem CID 71059690) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide
• PubChem CID: 71059690
• Molecular Formula: C26H28N4O5S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.18
• IUPAC Name: 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide
• SMILES: CCN(CC)C(=O)c1c(C(C)(O)c2cc3cccnc3n2S(=O)(=O)c2ccccc2)ccnc1OC
• InChI: InChI=1S/C26H28N4O5S/c1-5-29(6-2)25(31)22-20(14-16-28-24(22)35-4)26(3,32)21-17-18-11-10-15-27-23(18)30(21)36(33,34)19-12-8-7-9-13-19/h7-17,32H,5-6H2,1-4H3
• InChIKey: SVSZEFYDLXCPIW-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide?

The IUPAC name of 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide (CID 71059690) is 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide is CCN(CC)C(=O)c1c(C(C)(O)c2cc3cccnc3n2S(=O)(=O)c2ccccc2)ccnc1OC.

What is the InChIKey of 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide?

The InChIKey is SVSZEFYDLXCPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-5-29(6-2)25(31)22-20(14-16-28-24(22)35-4)26(3,32)21-17-18-11-10-15-27-23(18)30(21)36(33,34)19-12-8-7-9-13-19/h7-17,32H,5-6H2,1-4H3.

What are the key properties of 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide?

4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-hydroxyethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 71059690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).