4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C44H44Cl2N10O6 — CID 158036963

About 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 158036963) has the molecular formula C44H44Cl2N10O6 and a molecular weight of 879.81 g/mol. Its IUPAC name is 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 158036963
• Molecular Formula: C44H44Cl2N10O6
• Molecular Weight: 879.81 g/mol
• Exact Mass: 878.28
• IUPAC Name: 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CNC(=O)c1cc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc2[nH]1.CNC(=O)c1cc2c(-c3cc(Cl)cc4c3O[C@H](C(=O)N3CCNCC3)C4)ccnc2[nH]1
• InChI: InChI=1S/2C22H22ClN5O3/c2*1-24-21(29)17-11-16-14(2-3-26-20(16)27-17)15-10-13(23)8-12-9-18(31-19(12)15)22(30)28-6-4-25-5-7-28/h2*2-3,8,10-11,18,25H,4-7,9H2,1H3,(H,24,29)(H,26,27)/t2*18-/m10/s1
• InChIKey: FHWFODDABGRGDN-JJMXQKMNSA-N
• XLogP: 3.96
• TPSA: 198.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.81
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 158036963) is 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CNC(=O)c1cc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc2[nH]1.CNC(=O)c1cc2c(-c3cc(Cl)cc4c3O[C@H](C(=O)N3CCNCC3)C4)ccnc2[nH]1.

What is the InChIKey of 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is FHWFODDABGRGDN-JJMXQKMNSA-N. The full InChI is InChI=1S/2C22H22ClN5O3/c2*1-24-21(29)17-11-16-14(2-3-26-20(16)27-17)15-10-13(23)8-12-9-18(31-19(12)15)22(30)28-6-4-25-5-7-28/h2*2-3,8,10-11,18,25H,4-7,9H2,1H3,(H,24,29)(H,26,27)/t2*18-/m10/s1.

What are the key properties of 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 879.81 g/mol, XLogP of 3.96, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 158036963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).