ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate

C33H35N3O5 — CID 136650580

About ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 136650580) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 136650580
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2[nH]c(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)c(O)c2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C33H35N3O5/c1-8-41-33(38)28-20(4)34-32-30(29(28)22-11-14-26(39-6)27(17-22)40-7)31(37)25(35-32)16-23-15-19(3)36(21(23)5)24-12-9-18(2)10-13-24/h9-17,29,37H,8H2,1-7H3,(H,34,35)
• InChIKey: KGFURUNJUGPRHB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 98.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate (CID 136650580) is ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)C1=C(C)N=c2[nH]c(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)c(O)c2C1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is KGFURUNJUGPRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-8-41-33(38)28-20(4)34-32-30(29(28)22-11-14-26(39-6)27(17-22)40-7)31(37)25(35-32)16-23-15-19(3)36(21(23)5)24-12-9-18(2)10-13-24/h9-17,29,37H,8H2,1-7H3,(H,34,35).

What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate?

ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-hydroxy-6-methyl-1,4-dihydropyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 136650580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).