1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid

C28H25N5O4 — CID 67282608

About 1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid

1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid (PubChem CID 67282608) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid
• PubChem CID: 67282608
• Molecular Formula: C28H25N5O4
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.19
• IUPAC Name: 1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(C)n(C(CC(N)=O)n2ccnc2)c1C=C1C(=O)Nc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C28H25N5O4/c1-16-23(33(17(2)26(16)28(36)37)25(14-24(29)34)32-11-10-30-15-32)13-21-20-12-19(18-6-4-3-5-7-18)8-9-22(20)31-27(21)35/h3-13,15,25H,14H2,1-2H3,(H2,29,34)(H,31,35)(H,36,37)
• InChIKey: KXGFOIWGHVFZOP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	4.08
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-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid (CID 67282608) is 1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(C)n(C(CC(N)=O)n2ccnc2)c1C=C1C(=O)Nc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid?

The InChIKey is KXGFOIWGHVFZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-16-23(33(17(2)26(16)28(36)37)25(14-24(29)34)32-11-10-30-15-32)13-21-20-12-19(18-6-4-3-5-7-18)8-9-22(20)31-27(21)35/h3-13,15,25H,14H2,1-2H3,(H2,29,34)(H,31,35)(H,36,37).

What are the key properties of 1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid?

1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid has a molecular weight of 495.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1-imidazol-1-yl-3-oxopropyl)-2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 67282608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).