2-[(5-bromo-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

C25H29BrN4O4 — CID 68527787

About 2-[(5-bromo-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-[(5-bromo-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 68527787) has the molecular formula C25H29BrN4O4 and a molecular weight of 529.44 g/mol. Its IUPAC name is 2-[(5-bromo-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-[(5-bromo-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: 68527787
• Molecular Formula: C25H29BrN4O4
• Molecular Weight: 529.44 g/mol
• Exact Mass: 528.14
• IUPAC Name: 2-[(5-bromo-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=C2C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCOCC1)CCC2
• InChI: InChI=1S/C25H29BrN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/t17-/m0/s1
• InChIKey: SOQWOEWOZDTYDE-KRWDZBQOSA-N
• XLogP: 2.66
• TPSA: 97.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.44
LogP ≤ 5	2.66
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-[(5-bromo-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-[(5-bromo-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 68527787) is 2-[(5-bromo-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-[(5-bromo-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-[(5-bromo-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=C2C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCOCC1)CCC2.

What is the InChIKey of 2-[(5-bromo-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 SOQWOEWOZDTYDE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29BrN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/t17-/m0/s1.

What are the key properties of 2-[(5-bromo-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-[(5-bromo-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 529.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-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 68527787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).