2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one

C24H24BrFN4O4 — CID 143765919

About 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one

2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 143765919) has the molecular formula C24H24BrFN4O4 and a molecular weight of 531.38 g/mol. Its IUPAC name is 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 143765919
• Molecular Formula: C24H24BrFN4O4
• Molecular Weight: 531.38 g/mol
• Exact Mass: 530.10
• IUPAC Name: 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
• SMILES: Cc1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c2ccn(C[C@@H](O)CN3CCOCC3)c(=O)c12
• InChI: InChI=1S/C24H24BrFN4O4/c1-13-20(10-17-16-8-14(26)9-18(25)22(16)28-23(17)32)27-19-2-3-30(24(33)21(13)19)12-15(31)11-29-4-6-34-7-5-29/h2-3,8-10,15,27,31H,4-7,11-12H2,1H3,(H,28,32)/b17-10-/t15-/m0/s1
• InChIKey: XKNZOIXTXDDQJI-HAKPAVFJSA-N
• XLogP: 2.73
• TPSA: 99.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.38
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one (CID 143765919) is 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one is Cc1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c2ccn(C[C@@H](O)CN3CCOCC3)c(=O)c12.

What is the InChIKey of 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one?

The InChIKey is XKNZOIXTXDDQJI-HAKPAVFJSA-N. The full InChI is InChI=1S/C24H24BrFN4O4/c1-13-20(10-17-16-8-14(26)9-18(25)22(16)28-23(17)32)27-19-2-3-30(24(33)21(13)19)12-15(31)11-29-4-6-34-7-5-29/h2-3,8-10,15,27,31H,4-7,11-12H2,1H3,(H,28,32)/b17-10-/t15-/m0/s1.

What are the key properties of 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one?

2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 531.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 143765919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).