2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol

C35H32N6O6S — CID 69000369

About 2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol

2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol (PubChem CID 69000369) has the molecular formula C35H32N6O6S and a molecular weight of 664.74 g/mol. Its IUPAC name is 2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
• PubChem CID: 69000369
• Molecular Formula: C35H32N6O6S
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.21
• IUPAC Name: 2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
• SMILES: O=[N+]([O-])c1ccc(-c2nn(CCO)cc2-c2ccnc3c2cc(-c2ccc(CN4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C35H32N6O6S/c42-19-16-39-24-32(34(37-39)27-10-12-28(13-11-27)41(43)44)30-14-15-36-35-31(30)22-33(40(35)48(45,46)29-4-2-1-3-5-29)26-8-6-25(7-9-26)23-38-17-20-47-21-18-38/h1-15,22,24,42H,16-21,23H2
• InChIKey: FCVDVKNFNHFBMK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 145.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol?

The IUPAC name of 2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol (CID 69000369) is 2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol.

What is the SMILES notation for 2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol?

The canonical SMILES for 2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol is O=[N+]([O-])c1ccc(-c2nn(CCO)cc2-c2ccnc3c2cc(-c2ccc(CN4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of 2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol?

The InChIKey is FCVDVKNFNHFBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O6S/c42-19-16-39-24-32(34(37-39)27-10-12-28(13-11-27)41(43)44)30-14-15-36-35-31(30)22-33(40(35)48(45,46)29-4-2-1-3-5-29)26-8-6-25(7-9-26)23-38-17-20-47-21-18-38/h1-15,22,24,42H,16-21,23H2.

What are the key properties of 2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol?

2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol has a molecular weight of 664.74 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol is sourced from PubChem (CID 69000369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).