5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile

C38H38N6O5S — CID 118537435

About 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118537435) has the molecular formula C38H38N6O5S and a molecular weight of 690.83 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile
• PubChem CID: 118537435
• Molecular Formula: C38H38N6O5S
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.26
• IUPAC Name: 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile
• SMILES: CN(C)CC(=O)N1CCC(Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)C1
• InChI: InChI=1S/C38H38N6O5S/c1-41(2)26-37(45)43-17-15-31(25-43)49-36-13-10-28(22-29(36)24-39)33-14-16-40-38-34(33)23-35(44(38)50(46,47)32-6-4-3-5-7-32)27-8-11-30(12-9-27)42-18-20-48-21-19-42/h3-14,16,22-23,31H,15,17-21,25-26H2,1-2H3
• InChIKey: OVYRRYSMGXYAGW-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 121.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile?

The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile (CID 118537435) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile.

What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile?

The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile is CN(C)CC(=O)N1CCC(Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)C1.

What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile?

The InChIKey is OVYRRYSMGXYAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O5S/c1-41(2)26-37(45)43-17-15-31(25-43)49-36-13-10-28(22-29(36)24-39)33-14-16-40-38-34(33)23-35(44(38)50(46,47)32-6-4-3-5-7-32)27-8-11-30(12-9-27)42-18-20-48-21-19-42/h3-14,16,22-23,31H,15,17-21,25-26H2,1-2H3.

What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile?

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 690.83 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118537435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).