1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid

C27H33BrN4O4 — CID 67280991

About 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid

1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid (PubChem CID 67280991) has the molecular formula C27H33BrN4O4 and a molecular weight of 557.49 g/mol. Its IUPAC name is 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid
• PubChem CID: 67280991
• Molecular Formula: C27H33BrN4O4
• Molecular Weight: 557.49 g/mol
• Exact Mass: 556.17
• IUPAC Name: 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid
• SMILES: CC(C)c1c(C(=O)O)c(C(C)C)n(C(CC(N)=O)N2CCCC2)c1C=C1C(=O)Nc2ccc(Br)cc21
• InChI: InChI=1S/C27H33BrN4O4/c1-14(2)23-20(12-18-17-11-16(28)7-8-19(17)30-26(18)34)32(25(15(3)4)24(23)27(35)36)22(13-21(29)33)31-9-5-6-10-31/h7-8,11-12,14-15,22H,5-6,9-10,13H2,1-4H3,(H2,29,33)(H,30,34)(H,35,36)
• InChIKey: JHGATUROHJZENF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 117.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	5.16
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 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid?

The IUPAC name of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid (CID 67280991) is 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid is CC(C)c1c(C(=O)O)c(C(C)C)n(C(CC(N)=O)N2CCCC2)c1C=C1C(=O)Nc2ccc(Br)cc21.

What is the InChIKey of 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid?

The InChIKey is JHGATUROHJZENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN4O4/c1-14(2)23-20(12-18-17-11-16(28)7-8-19(17)30-26(18)34)32(25(15(3)4)24(23)27(35)36)22(13-21(29)33)31-9-5-6-10-31/h7-8,11-12,14-15,22H,5-6,9-10,13H2,1-4H3,(H2,29,33)(H,30,34)(H,35,36).

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

1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid has a molecular weight of 557.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 67280991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).