5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C41H44ClN8O5+ — CID 90982423

About 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 90982423) has the molecular formula C41H44ClN8O5+ and a molecular weight of 764.31 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 90982423
• Molecular Formula: C41H44ClN8O5+
• Molecular Weight: 764.31 g/mol
• Exact Mass: 763.31
• IUPAC Name: 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
• SMILES: COc1ccc(-c2cc3c(C(=O)NCCN4CCOCC4)c[nH]c3[n+](-c3c(-c4ccc(Cl)cc4)cnc4[nH]cc(C(=O)NCCN5CCOCC5)c34)c2)cc1
• InChI: InChI=1S/C41H43ClN8O5/c1-53-31-8-4-27(5-9-31)29-22-32-34(40(51)43-10-12-48-14-18-54-19-15-48)24-47-39(32)50(26-29)37-33(28-2-6-30(42)7-3-28)23-45-38-36(37)35(25-46-38)41(52)44-11-13-49-16-20-55-21-17-49/h2-9,22-26H,10-21H2,1H3,(H3,43,44,45,46,51,52)/p+1
• InChIKey: PNUBBESQKWHFCT-UHFFFAOYSA-O
• XLogP: 4.44
• TPSA: 140.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.31
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 90982423) is 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is COc1ccc(-c2cc3c(C(=O)NCCN4CCOCC4)c[nH]c3[n+](-c3c(-c4ccc(Cl)cc4)cnc4[nH]cc(C(=O)NCCN5CCOCC5)c34)c2)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

The InChIKey is PNUBBESQKWHFCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H43ClN8O5/c1-53-31-8-4-27(5-9-31)29-22-32-34(40(51)43-10-12-48-14-18-54-19-15-48)24-47-39(32)50(26-29)37-33(28-2-6-30(42)7-3-28)23-45-38-36(37)35(25-46-38)41(52)44-11-13-49-16-20-55-21-17-49/h2-9,22-26H,10-21H2,1H3,(H3,43,44,45,46,51,52)/p+1.

What are the key properties of 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 764.31 g/mol, XLogP of 4.44, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[5-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 90982423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).