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

C54H50Cl2N8O4 — CID 157480089

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

[(2S)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 157480089) has the molecular formula C54H50Cl2N8O4 and a molecular weight of 945.95 g/mol. Its IUPAC name is [(2S)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [(2S)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• PubChem CID: 157480089
• Molecular Formula: C54H50Cl2N8O4
• Molecular Weight: 945.95 g/mol
• Exact Mass: 944.33
• IUPAC Name: [(2S)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
• SMILES: O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)c2O1)N1CCNCC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)c2O1)N1CCNCC1
• InChI: InChI=1S/2C27H25ClN4O2/c2*28-19-13-18-14-24(27(33)32-10-8-29-9-11-32)34-25(18)22(15-19)21-6-7-30-26-23(21)16-20(31-26)12-17-4-2-1-3-5-17/h2*1-7,13,15-16,24,29H,8-12,14H2,(H,30,31)/t2*24-/m10/s1
• InChIKey: BWBHHWGCSMQNFK-STCDVQFJSA-N
• XLogP: 8.42
• TPSA: 140.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.95
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 157480089) is [(2S)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

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

The canonical SMILES for [(2S)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)c2O1)N1CCNCC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)c2O1)N1CCNCC1.

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

The InChIKey is BWBHHWGCSMQNFK-STCDVQFJSA-N. The full InChI is InChI=1S/2C27H25ClN4O2/c2*28-19-13-18-14-24(27(33)32-10-8-29-9-11-32)34-25(18)22(15-19)21-6-7-30-26-23(21)16-20(31-26)12-17-4-2-1-3-5-17/h2*1-7,13,15-16,24,29H,8-12,14H2,(H,30,31)/t2*24-/m10/s1.

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

[(2S)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 945.95 g/mol, XLogP of 8.42, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 157480089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).