2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane

C105H127Br3ClFN16O12 — CID 159539275

About 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane

2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane (PubChem CID 159539275) has the molecular formula C105H127Br3ClFN16O12 and a molecular weight of 2099.43 g/mol. Its IUPAC name is 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane.

Molecular Properties

• Compound Name: 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane
• PubChem CID: 159539275
• Molecular Formula: C105H127Br3ClFN16O12
• Molecular Weight: 2099.43 g/mol
• Exact Mass: 2094.70
• IUPAC Name: 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane
• SMILES: C.Cc1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Cl)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3cccc(Br)c32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2
• InChI: InChI=1S/C26H30BrFN4O3.2C26H31BrN4O3.C26H31ClN4O3.CH4/c1-15-22(12-19-18-10-16(28)11-20(27)24(18)30-25(19)34)29-21-6-5-9-32(26(35)23(15)21)14-17(33)13-31-7-3-2-4-8-31;1-16-22(13-18-24-19(27)7-5-8-21(24)29-25(18)33)28-20-9-6-12-31(26(34)23(16)20)15-17(32)14-30-10-3-2-4-11-30;2*1-16-23(13-20-19-12-17(27)7-8-21(19)29-25(20)33)28-22-6-5-11-31(26(34)24(16)22)15-18(32)14-30-9-3-2-4-10-30;/h10-12,17,29,33H,2-9,13-14H2,1H3,(H,30,34);5,7-8,13,17,28,32H,2-4,6,9-12,14-15H2,1H3,(H,29,33);2*7-8,12-13,18,28,32H,2-6,9-11,14-15H2,1H3,(H,29,33);1H4/b19-12-;18-13-;2*20-13-;/t2*17-;2*18-;/m0000./s1
• InChIKey: MDZJIXUVZXCUSQ-AYFQYNLISA-N
• XLogP: 15.92
• TPSA: 354.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2099.43
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane?

The IUPAC name of 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane (CID 159539275) is 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane.

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

The canonical SMILES for 2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane is C.Cc1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3ccc(Cl)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.Cc1c(/C=C2\C(=O)Nc3cccc(Br)c32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCCCC1)CCC2.

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

The InChIKey is MDZJIXUVZXCUSQ-AYFQYNLISA-N. The full InChI is InChI=1S/C26H30BrFN4O3.2C26H31BrN4O3.C26H31ClN4O3.CH4/c1-15-22(12-19-18-10-16(28)11-20(27)24(18)30-25(19)34)29-21-6-5-9-32(26(35)23(15)21)14-17(33)13-31-7-3-2-4-8-31;1-16-22(13-18-24-19(27)7-5-8-21(24)29-25(18)33)28-20-9-6-12-31(26(34)23(16)20)15-17(32)14-30-10-3-2-4-11-30;2*1-16-23(13-20-19-12-17(27)7-8-21(19)29-25(20)33)28-22-6-5-11-31(26(34)24(16)22)15-18(32)14-30-9-3-2-4-10-30;/h10-12,17,29,33H,2-9,13-14H2,1H3,(H,30,34);5,7-8,13,17,28,32H,2-4,6,9-12,14-15H2,1H3,(H,29,33);2*7-8,12-13,18,28,32H,2-6,9-11,14-15H2,1H3,(H,29,33);1H4/b19-12-;18-13-;2*20-13-;/t2*17-;2*18-;/m0000./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-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane?

2-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane has a molecular weight of 2099.43 g/mol, XLogP of 15.92, 20 rotatable bonds, 12 hydrogen bond donors, and 16 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-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one;methane is sourced from PubChem (CID 159539275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).