[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone

C₄₂H₄₂Cl₂N₈O₄ — CID 157420425

About [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone

[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone (PubChem CID 157420425) has the molecular formula C₄₂H₄₂Cl₂N₈O₄ and a molecular weight of 793.76 g/mol. Its IUPAC name is [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
• PubChem CID: 157420425
• Molecular Formula: C₄₂H₄₂Cl₂N₈O₄
• Molecular Weight: 793.76 g/mol
• Exact Mass: 792.27
• IUPAC Name: [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
• SMILES: C[C@@H]1CNCCN1C(=O)[C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1.C[C@@H]1CNCCN1C(=O)[C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1
• InChI: InChI=1S/2C21H21ClN4O2/c2*1-12-11-23-6-7-26(12)21(27)18-9-13-8-14(22)10-17(19(13)28-18)15-2-4-24-20-16(15)3-5-25-20/h2*2-5,8,10,12,18,23H,6-7,9,11H2,1H3,(H,24,25)/t12-,18+;12-,18-/m11/s1
• InChIKey: BPIKUTYXXPPKNY-BQDNXZMKSA-N
• XLogP: 6.01
• TPSA: 140.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.76
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone (CID 157420425) is [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone.

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

The canonical SMILES for [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone is C[C@@H]1CNCCN1C(=O)[C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1.C[C@@H]1CNCCN1C(=O)[C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1.

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

The InChIKey is BPIKUTYXXPPKNY-BQDNXZMKSA-N. The full InChI is InChI=1S/2C21H21ClN4O2/c2*1-12-11-23-6-7-26(12)21(27)18-9-13-8-14(22)10-17(19(13)28-18)15-2-4-24-20-16(15)3-5-25-20/h2*2-5,8,10,12,18,23H,6-7,9,11H2,1H3,(H,24,25)/t12-,18+;12-,18-/m11/s1.

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

[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone has a molecular weight of 793.76 g/mol, XLogP of 6.01, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 157420425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157420425 — identifiers, structure, computed properties (public domain)

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