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

C22H23BrN4O4 — CID 67280927

IUPAC1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)n(C(CC(N)=O)N2CCCC2)c1C=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C22H23BrN4O4/c1-12-8-18(22(30)31)27(20(11-19(24)28)26-6-2-3-7-26)17(12)10-15-14-9-13(23)4-5-16(14)25-21(15)29/h4-5,8-10,20H,2-3,6-7,11H2,1H3,(H2,24,28)(H,25,29)(H,30,31)
InChIKeyUELREYFKGVFMLY-UHFFFAOYSA-N
MW487.35 g/mol
LogP3.22
Rot. Bonds6

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

1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid (PubChem CID 67280927) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 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]-4-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid
PubChem CID67280927
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC Name1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)n(C(CC(N)=O)N2CCCC2)c1C=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C22H23BrN4O4/c1-12-8-18(22(30)31)27(20(11-19(24)28)26-6-2-3-7-26)17(12)10-15-14-9-13(23)4-5-16(14)25-21(15)29/h4-5,8-10,20H,2-3,6-7,11H2,1H3,(H2,24,28)(H,25,29)(H,30,31)
InChIKeyUELREYFKGVFMLY-UHFFFAOYSA-N
XLogP3.22
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-4-methylpyrrole-2-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]-4-methylpyrrole-2-carboxylic acid (CID 67280927) is 1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-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]-4-methylpyrrole-2-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]-4-methylpyrrole-2-carboxylic acid is Cc1cc(C(=O)O)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]-4-methylpyrrole-2-carboxylic acid?
The InChIKey is UELREYFKGVFMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O4/c1-12-8-18(22(30)31)27(20(11-19(24)28)26-6-2-3-7-26)17(12)10-15-14-9-13(23)4-5-16(14)25-21(15)29/h4-5,8-10,20H,2-3,6-7,11H2,1H3,(H2,24,28)(H,25,29)(H,30,31).
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]-4-methylpyrrole-2-carboxylic acid?
1-(3-amino-3-oxo-1-pyrrolidin-1-ylpropyl)-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methylpyrrole-2-carboxylic acid has a molecular weight of 487.35 g/mol, XLogP of 3.22, 6 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]-4-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 67280927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).