2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

C102H113BrClFN16O8 — CID 159331167

About 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 159331167) has the molecular formula C102H113BrClFN16O8 and a molecular weight of 1825.48 g/mol. Its IUPAC name is 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
• PubChem CID: 159331167
• Molecular Formula: C102H113BrClFN16O8
• Molecular Weight: 1825.48 g/mol
• Exact Mass: 1822.78
• IUPAC Name: 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
• SMILES: Cc1c(/C=C2\C(=O)Nc3ccc(-c4ccccc4)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Cl)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2
• InChI: InChI=1S/C30H32N4O2.C24H27BrN4O2.C24H27ClN4O2.C24H27FN4O2/c1-20-27(31-26-10-7-15-34(30(36)28(20)26)17-16-33-13-5-6-14-33)19-24-23-18-22(21-8-3-2-4-9-21)11-12-25(23)32-29(24)35;3*1-15-21(14-18-17-13-16(25)6-7-19(17)27-23(18)30)26-20-5-4-10-29(24(31)22(15)20)12-11-28-8-2-3-9-28/h2-4,8-9,11-12,18-19,31H,5-7,10,13-17H2,1H3,(H,32,35);3*6-7,13-14,26H,2-5,8-12H2,1H3,(H,27,30)/b24-19-;3*18-14-
• InChIKey: LEZJHZZGVLAXOT-MGYPKPCTSA-N
• XLogP: 16.42
• TPSA: 273.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1825.48
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The IUPAC name of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 159331167) is 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

What is the SMILES notation for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The canonical SMILES for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is Cc1c(/C=C2\C(=O)Nc3ccc(-c4ccccc4)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Cl)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.

What is the InChIKey of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

The InChIKey is LEZJHZZGVLAXOT-MGYPKPCTSA-N. The full InChI is InChI=1S/C30H32N4O2.C24H27BrN4O2.C24H27ClN4O2.C24H27FN4O2/c1-20-27(31-26-10-7-15-34(30(36)28(20)26)17-16-33-13-5-6-14-33)19-24-23-18-22(21-8-3-2-4-9-21)11-12-25(23)32-29(24)35;3*1-15-21(14-18-17-13-16(25)6-7-19(17)27-23(18)30)26-20-5-4-10-29(24(31)22(15)20)12-11-28-8-2-3-9-28/h2-4,8-9,11-12,18-19,31H,5-7,10,13-17H2,1H3,(H,32,35);3*6-7,13-14,26H,2-5,8-12H2,1H3,(H,27,30)/b24-19-;3*18-14-.

What are the key properties of 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?

2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 1825.48 g/mol, XLogP of 16.42, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;3-methyl-2-[(Z)-(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 159331167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).