2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine

C32H31N5O — CID 138486753

About 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine

2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 138486753) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 138486753
• Molecular Formula: C32H31N5O
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.25
• IUPAC Name: 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(n1)oc1c(N3c4ccccc4N(C(C)(C)c4nc5ccccc5n4C)[C@@H]3C)c(C)ccc12
• InChI: InChI=1S/C32H31N5O/c1-19-15-17-22-23-18-16-20(2)33-30(23)38-29(22)28(19)36-21(3)37(27-14-10-9-13-26(27)36)32(4,5)31-34-24-11-7-8-12-25(24)35(31)6/h7-18,21H,1-6H3/t21-/m1/s1
• InChIKey: HGFYEVWPAGXSLW-OAQYLSRUSA-N
• XLogP: 7.72
• TPSA: 50.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine (CID 138486753) is 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(N3c4ccccc4N(C(C)(C)c4nc5ccccc5n4C)[C@@H]3C)c(C)ccc12.

What is the InChIKey of 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is HGFYEVWPAGXSLW-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H31N5O/c1-19-15-17-22-23-18-16-20(2)33-30(23)38-29(22)28(19)36-21(3)37(27-14-10-9-13-26(27)36)32(4,5)31-34-24-11-7-8-12-25(24)35(31)6/h7-18,21H,1-6H3/t21-/m1/s1.

What are the key properties of 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine?

2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 501.63 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-8-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 138486753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).