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

C62H58N10O6S — CID 159276370

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

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 159276370) has the molecular formula C62H58N10O6S and a molecular weight of 1071.28 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
• PubChem CID: 159276370
• Molecular Formula: C62H58N10O6S
• Molecular Weight: 1071.28 g/mol
• Exact Mass: 1070.43
• IUPAC Name: 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
• SMILES: N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCNC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCNC1
• InChI: InChI=1S/C34H31N5O4S.C28H27N5O2/c35-22-26-20-25(8-11-33(26)43-28-12-14-36-23-28)30-13-15-37-34-31(30)21-32(39(34)44(40,41)29-4-2-1-3-5-29)24-6-9-27(10-7-24)38-16-18-42-19-17-38;29-17-21-15-20(3-6-27(21)35-23-7-9-30-18-23)24-8-10-31-28-25(24)16-26(32-28)19-1-4-22(5-2-19)33-11-13-34-14-12-33/h1-11,13,15,20-21,28,36H,12,14,16-19,23H2;1-6,8,10,15-16,23,30H,7,9,11-14,18H2,(H,31,32)/t28-;23-/m11/s1
• InChIKey: KYIXCSPTPBXONE-ZTUKFEAISA-N
• XLogP: 9.40
• TPSA: 195.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.28
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?

The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 159276370) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-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-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?

The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCNC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCNC1.

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

The InChIKey is KYIXCSPTPBXONE-ZTUKFEAISA-N. The full InChI is InChI=1S/C34H31N5O4S.C28H27N5O2/c35-22-26-20-25(8-11-33(26)43-28-12-14-36-23-28)30-13-15-37-34-31(30)21-32(39(34)44(40,41)29-4-2-1-3-5-29)24-6-9-27(10-7-24)38-16-18-42-19-17-38;29-17-21-15-20(3-6-27(21)35-23-7-9-30-18-23)24-8-10-31-28-25(24)16-26(32-28)19-1-4-22(5-2-19)33-11-13-34-14-12-33/h1-11,13,15,20-21,28,36H,12,14,16-19,23H2;1-6,8,10,15-16,23,30H,7,9,11-14,18H2,(H,31,32)/t28-;23-/m11/s1.

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

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 1071.28 g/mol, XLogP of 9.40, 12 rotatable bonds, 3 hydrogen bond donors, and 15 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-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 159276370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).