2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

C24H27BrN4O4 — CID 67532076

About 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 67532076) has the molecular formula C24H27BrN4O4 and a molecular weight of 515.41 g/mol. Its IUPAC name is 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 67532076
• Molecular Formula: C24H27BrN4O4
• Molecular Weight: 515.41 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
• SMILES: Cc1c(C=C2C(=O)Nc3cccc(Br)c32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CC2
• InChI: InChI=1S/C24H27BrN4O4/c1-14-20(11-16-22-17(25)3-2-4-18(22)27-23(16)31)26-19-5-6-29(24(32)21(14)19)13-15(30)12-28-7-9-33-10-8-28/h2-4,11,15,26,30H,5-10,12-13H2,1H3,(H,27,31)
• InChIKey: NMTFKAGATLFIAW-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 97.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.41
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (CID 67532076) is 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is Cc1c(C=C2C(=O)Nc3cccc(Br)c32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CC2.

What is the InChIKey of 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

The InChIKey is NMTFKAGATLFIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O4/c1-14-20(11-16-22-17(25)3-2-4-18(22)27-23(16)31)26-19-5-6-29(24(32)21(14)19)13-15(30)12-28-7-9-33-10-8-28/h2-4,11,15,26,30H,5-10,12-13H2,1H3,(H,27,31).

What are the key properties of 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 515.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-(2-hydroxy-3-morpholin-4-ylpropyl)-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 67532076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).