4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid

C31H35N3O8S — CID 3075311

About 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid

4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid (PubChem CID 3075311) has the molecular formula C31H35N3O8S and a molecular weight of 609.70 g/mol. Its IUPAC name is 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid.

Molecular Properties

• Compound Name: 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid
• PubChem CID: 3075311
• Molecular Formula: C31H35N3O8S
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.21
• IUPAC Name: 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid
• SMILES: COc1ccc(-c2cn3c4ccccc4n(CCN4CCOCC4)c3c2-c2ccc(OC)c(OC)c2)cc1.O=S(=O)(O)O
• InChI: InChI=1S/C31H33N3O4.H2O4S/c1-35-24-11-8-22(9-12-24)25-21-34-27-7-5-4-6-26(27)33(15-14-32-16-18-38-19-17-32)31(34)30(25)23-10-13-28(36-2)29(20-23)37-3;1-5(2,3)4/h4-13,20-21H,14-19H2,1-3H3;(H2,1,2,3,4)
• InChIKey: VRRRQJAGBHGUBV-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 124.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid?

The IUPAC name of 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid (CID 3075311) is 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid.

What is the SMILES notation for 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid?

The canonical SMILES for 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid is COc1ccc(-c2cn3c4ccccc4n(CCN4CCOCC4)c3c2-c2ccc(OC)c(OC)c2)cc1.O=S(=O)(O)O.

What is the InChIKey of 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid?

The InChIKey is VRRRQJAGBHGUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4.H2O4S/c1-35-24-11-8-22(9-12-24)25-21-34-27-7-5-4-6-26(27)33(15-14-32-16-18-38-19-17-32)31(34)30(25)23-10-13-28(36-2)29(20-23)37-3;1-5(2,3)4/h4-13,20-21H,14-19H2,1-3H3;(H2,1,2,3,4).

What are the key properties of 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid?

4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid has a molecular weight of 609.70 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid is sourced from PubChem (CID 3075311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).