2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide

C33H33IN4O — CID 170400514

About 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide

2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide (PubChem CID 170400514) has the molecular formula C33H33IN4O and a molecular weight of 628.56 g/mol. Its IUPAC name is 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide.

Molecular Properties

• Compound Name: 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide
• PubChem CID: 170400514
• Molecular Formula: C33H33IN4O
• Molecular Weight: 628.56 g/mol
• Exact Mass: 628.17
• IUPAC Name: 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide
• SMILES: Cc1ccc2c(n1)oc1c(N3c4ccccc4[NH+](C(C)(C)c4cc5ccccc5n4C)[C@@H]3C)c(C)ccc12.[I-]
• InChI: InChI=1S/C33H32N4O.HI/c1-20-15-17-24-25-18-16-21(2)34-32(25)38-31(24)30(20)36-22(3)37(28-14-10-9-13-27(28)36)33(4,5)29-19-23-11-7-8-12-26(23)35(29)6;/h7-19,22H,1-6H3;1H/t22-;/m1./s1
• InChIKey: FGBKRKKKGNKXAH-VZYDHVRKSA-N
• XLogP: 4.04
• TPSA: 38.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide?

The IUPAC name of 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide (CID 170400514) is 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide.

What is the SMILES notation for 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide?

The canonical SMILES for 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide is Cc1ccc2c(n1)oc1c(N3c4ccccc4[NH+](C(C)(C)c4cc5ccccc5n4C)[C@@H]3C)c(C)ccc12.[I-].

What is the InChIKey of 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide?

The InChIKey is FGBKRKKKGNKXAH-VZYDHVRKSA-N. The full InChI is InChI=1S/C33H32N4O.HI/c1-20-15-17-24-25-18-16-21(2)34-32(25)38-31(24)30(20)36-22(3)37(28-14-10-9-13-27(28)36)33(4,5)29-19-23-11-7-8-12-26(23)35(29)6;/h7-19,22H,1-6H3;1H/t22-;/m1./s1.

What are the key properties of 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide?

2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide has a molecular weight of 628.56 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-8-[(2R)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2,3-dihydrobenzimidazol-3-ium-1-yl]-[1]benzofuro[2,3-b]pyridine iodide is sourced from PubChem (CID 170400514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).