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

C27H24ClN3O3 — CID 157100900

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

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone (PubChem CID 157100900) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 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-phenylpiperidin-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-phenylpiperidin-1-yl)methanone
• PubChem CID: 157100900
• Molecular Formula: C27H24ClN3O3
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.15
• IUPAC Name: [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
• SMILES: O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(c2ccccc2)CC1
• InChI: InChI=1S/C27H24ClN3O3/c28-19-14-17-15-23(26(32)31-12-8-27(33,9-13-31)18-4-2-1-3-5-18)34-24(17)22(16-19)20-6-10-29-25-21(20)7-11-30-25/h1-7,10-11,14,16,23,33H,8-9,12-13,15H2,(H,29,30)
• InChIKey: BSRXUROZRSLWSC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-phenylpiperidin-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-phenylpiperidin-1-yl)methanone (CID 157100900) is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-phenylpiperidin-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-phenylpiperidin-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-phenylpiperidin-1-yl)methanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(c2ccccc2)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-phenylpiperidin-1-yl)methanone?

The InChIKey is BSRXUROZRSLWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c28-19-14-17-15-23(26(32)31-12-8-27(33,9-13-31)18-4-2-1-3-5-18)34-24(17)22(16-19)20-6-10-29-25-21(20)7-11-30-25/h1-7,10-11,14,16,23,33H,8-9,12-13,15H2,(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-phenylpiperidin-1-yl)methanone?

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone has a molecular weight of 473.96 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 157100900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).