2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

C27H28N6O5 — CID 135547944

About 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 135547944) has the molecular formula C27H28N6O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 135547944
• Molecular Formula: C27H28N6O5
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: Nc1ccc2[nH]c(-c3cc(CC(=O)NCCN4CCOCC4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1
• InChI: InChI=1S/C27H28N6O5/c28-25-5-4-22-24(31-25)16-23(30-22)21-13-17(14-26(34)29-6-7-32-8-10-38-11-9-32)12-20(27(21)35)18-2-1-3-19(15-18)33(36)37/h1-5,12-13,15-16,30,35H,6-11,14H2,(H2,28,31)(H,29,34)
• InChIKey: PHYOILHHMRQBIE-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 159.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 135547944) is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is Nc1ccc2[nH]c(-c3cc(CC(=O)NCCN4CCOCC4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1.

What is the InChIKey of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is PHYOILHHMRQBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5/c28-25-5-4-22-24(31-25)16-23(30-22)21-13-17(14-26(34)29-6-7-32-8-10-38-11-9-32)12-20(27(21)35)18-2-1-3-19(15-18)33(36)37/h1-5,12-13,15-16,30,35H,6-11,14H2,(H2,28,31)(H,29,34).

What are the key properties of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?

2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 516.56 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 135547944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).