2-[(7-bromo-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

C24H26BrFN4O2 — CID 68527597

About 2-[(7-bromo-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

2-[(7-bromo-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 (PubChem CID 68527597) has the molecular formula C24H26BrFN4O2 and a molecular weight of 501.40 g/mol. Its IUPAC name is 2-[(7-bromo-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.

Molecular Properties

• Compound Name: 2-[(7-bromo-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
• PubChem CID: 68527597
• Molecular Formula: C24H26BrFN4O2
• Molecular Weight: 501.40 g/mol
• Exact Mass: 500.12
• IUPAC Name: 2-[(7-bromo-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
• SMILES: Cc1c(C=C2C(=O)Nc3c(Br)cc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2
• InChI: InChI=1S/C24H26BrFN4O2/c1-14-20(13-17-16-11-15(26)12-18(25)22(16)28-23(17)31)27-19-5-4-8-30(24(32)21(14)19)10-9-29-6-2-3-7-29/h11-13,27H,2-10H2,1H3,(H,28,31)
• InChIKey: DVFBOFIMVTVVFP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-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?

The IUPAC name of 2-[(7-bromo-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 (CID 68527597) is 2-[(7-bromo-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.

What is the SMILES notation for 2-[(7-bromo-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?

The canonical SMILES for 2-[(7-bromo-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 is Cc1c(C=C2C(=O)Nc3c(Br)cc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.

What is the InChIKey of 2-[(7-bromo-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?

The InChIKey is DVFBOFIMVTVVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN4O2/c1-14-20(13-17-16-11-15(26)12-18(25)22(16)28-23(17)31)27-19-5-4-8-30(24(32)21(14)19)10-9-29-6-2-3-7-29/h11-13,27H,2-10H2,1H3,(H,28,31).

What are the key properties of 2-[(7-bromo-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?

2-[(7-bromo-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 has a molecular weight of 501.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-bromo-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 is sourced from PubChem (CID 68527597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).