1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid

C25H23BrN4O4 — CID 67280893

About 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid

1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid (PubChem CID 67280893) has the molecular formula C25H23BrN4O4 and a molecular weight of 523.39 g/mol. Its IUPAC name is 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid
• PubChem CID: 67280893
• Molecular Formula: C25H23BrN4O4
• Molecular Weight: 523.39 g/mol
• Exact Mass: 522.09
• IUPAC Name: 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n1C(C(N)=O)N(C)C
• InChI: InChI=1S/C25H23BrN4O4/c1-13-20(25(33)34)21(14-7-5-4-6-8-14)19(30(13)24(22(27)31)29(2)3)12-17-16-11-15(26)9-10-18(16)28-23(17)32/h4-12,24H,1-3H3,(H2,27,31)(H,28,32)(H,33,34)
• InChIKey: UJYXQGXKKJAHIU-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 117.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	3.96
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-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid?

The IUPAC name of 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid (CID 67280893) is 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid.

What is the SMILES notation for 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid?

The canonical SMILES for 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2ccccc2)c(C=C2C(=O)Nc3ccc(Br)cc32)n1C(C(N)=O)N(C)C.

What is the InChIKey of 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid?

The InChIKey is UJYXQGXKKJAHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O4/c1-13-20(25(33)34)21(14-7-5-4-6-8-14)19(30(13)24(22(27)31)29(2)3)12-17-16-11-15(26)9-10-18(16)28-23(17)32/h4-12,24H,1-3H3,(H2,27,31)(H,28,32)(H,33,34).

What are the key properties of 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid?

1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid has a molecular weight of 523.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 67280893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).