[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone

C26H23ClN4O3 — CID 157100899

About [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 157100899) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
• PubChem CID: 157100899
• Molecular Formula: C26H23ClN4O3
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.15
• IUPAC Name: [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
• SMILES: O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(c2cccnc2)CC1
• InChI: InChI=1S/C26H23ClN4O3/c27-18-12-16-13-22(25(32)31-10-5-26(33,6-11-31)17-2-1-7-28-15-17)34-23(16)21(14-18)19-3-8-29-24-20(19)4-9-30-24/h1-4,7-9,12,14-15,22,33H,5-6,10-11,13H2,(H,29,30)
• InChIKey: DQKNDYOUYOHBDH-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?

The IUPAC name of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone (CID 157100899) is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?

The canonical SMILES for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(c2cccnc2)CC1.

What is the InChIKey of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?

The InChIKey is DQKNDYOUYOHBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c27-18-12-16-13-22(25(32)31-10-5-26(33,6-11-31)17-2-1-7-28-15-17)34-23(16)21(14-18)19-3-8-29-24-20(19)4-9-30-24/h1-4,7-9,12,14-15,22,33H,5-6,10-11,13H2,(H,29,30).

What are the key properties of [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone?

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 474.95 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 157100899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).