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

C32H33ClN4O2 — CID 157329932

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

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone (PubChem CID 157329932) has the molecular formula C32H33ClN4O2 and a molecular weight of 541.10 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-(4-phenylcyclohexyl)piperazin-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-(4-phenylcyclohexyl)piperazin-1-yl]methanone
• PubChem CID: 157329932
• Molecular Formula: C32H33ClN4O2
• Molecular Weight: 541.10 g/mol
• Exact Mass: 540.23
• IUPAC Name: [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone
• SMILES: O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCN(C2CCC(c3ccccc3)CC2)CC1
• InChI: InChI=1S/C32H33ClN4O2/c33-24-18-23-19-29(39-30(23)28(20-24)26-10-12-34-31-27(26)11-13-35-31)32(38)37-16-14-36(15-17-37)25-8-6-22(7-9-25)21-4-2-1-3-5-21/h1-5,10-13,18,20,22,25,29H,6-9,14-17,19H2,(H,34,35)
• InChIKey: BFEANOFJZUNVCH-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.10
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
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-(4-phenylcyclohexyl)piperazin-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-(4-phenylcyclohexyl)piperazin-1-yl]methanone (CID 157329932) is [5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-phenylcyclohexyl)piperazin-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-(4-phenylcyclohexyl)piperazin-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-(4-phenylcyclohexyl)piperazin-1-yl]methanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCN(C2CCC(c3ccccc3)CC2)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-(4-phenylcyclohexyl)piperazin-1-yl]methanone?

The InChIKey is BFEANOFJZUNVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O2/c33-24-18-23-19-29(39-30(23)28(20-24)26-10-12-34-31-27(26)11-13-35-31)32(38)37-16-14-36(15-17-37)25-8-6-22(7-9-25)21-4-2-1-3-5-21/h1-5,10-13,18,20,22,25,29H,6-9,14-17,19H2,(H,34,35).

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-(4-phenylcyclohexyl)piperazin-1-yl]methanone?

[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone has a molecular weight of 541.10 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 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-(4-phenylcyclohexyl)piperazin-1-yl]methanone is sourced from PubChem (CID 157329932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).