2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

C32H35FN4O6S — CID 25131607

About 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 25131607) has the molecular formula C32H35FN4O6S and a molecular weight of 622.72 g/mol. Its IUPAC name is 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
• PubChem CID: 25131607
• Molecular Formula: C32H35FN4O6S
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.23
• IUPAC Name: 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
• SMILES: Cc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(F)cc4)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCOCC1)CCC2
• InChI: InChI=1S/C32H35FN4O6S/c1-20-29(34-28-3-2-10-37(32(40)30(20)28)18-23(38)17-36-11-13-43-14-12-36)16-26-25-15-24(8-9-27(25)35-31(26)39)44(41,42)19-21-4-6-22(33)7-5-21/h4-9,15-16,23,34,38H,2-3,10-14,17-19H2,1H3,(H,35,39)/b26-16-/t23-/m0/s1
• InChIKey: RZFBUHWRKHITHH-DGMIEQENSA-N
• XLogP: 3.01
• TPSA: 132.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The IUPAC name of 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 25131607) is 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

What is the SMILES notation for 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The canonical SMILES for 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is Cc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(F)cc4)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCOCC1)CCC2.

What is the InChIKey of 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The InChIKey is RZFBUHWRKHITHH-DGMIEQENSA-N. The full InChI is InChI=1S/C32H35FN4O6S/c1-20-29(34-28-3-2-10-37(32(40)30(20)28)18-23(38)17-36-11-13-43-14-12-36)16-26-25-15-24(8-9-27(25)35-31(26)39)44(41,42)19-21-4-6-22(33)7-5-21/h4-9,15-16,23,34,38H,2-3,10-14,17-19H2,1H3,(H,35,39)/b26-16-/t23-/m0/s1.

What are the key properties of 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 622.72 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[5-[(4-fluorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 25131607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).