1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid

C29H27BrN4O5 — CID 67281009

About 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid

1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 67281009) has the molecular formula C29H27BrN4O5 and a molecular weight of 591.46 g/mol. Its IUPAC name is 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid
• PubChem CID: 67281009
• Molecular Formula: C29H27BrN4O5
• Molecular Weight: 591.46 g/mol
• Exact Mass: 590.12
• IUPAC Name: 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid
• SMILES: Cc1c(C(=O)c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n(C(CC(N)=O)N2CCCC2)c1C(=O)O
• InChI: InChI=1S/C29H27BrN4O5/c1-16-25(27(36)17-7-3-2-4-8-17)22(14-20-19-13-18(30)9-10-21(19)32-28(20)37)34(26(16)29(38)39)24(15-23(31)35)33-11-5-6-12-33/h2-4,7-10,13-14,24H,5-6,11-12,15H2,1H3,(H2,31,35)(H,32,37)(H,38,39)
• InChIKey: OXPVQCSIKSTOOX-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 134.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.46
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?

The IUPAC name of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid (CID 67281009) is 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid.

What is the SMILES notation for 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?

The canonical SMILES for 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid is Cc1c(C(=O)c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n(C(CC(N)=O)N2CCCC2)c1C(=O)O.

What is the InChIKey of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?

The InChIKey is OXPVQCSIKSTOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O5/c1-16-25(27(36)17-7-3-2-4-8-17)22(14-20-19-13-18(30)9-10-21(19)32-28(20)37)34(26(16)29(38)39)24(15-23(31)35)33-11-5-6-12-33/h2-4,7-10,13-14,24H,5-6,11-12,15H2,1H3,(H2,31,35)(H,32,37)(H,38,39).

What are the key properties of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid?

1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 591.46 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-4-benzoyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 67281009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).