(3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid

C21H18N2O5 — CID 118342028

About (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid

(3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid (PubChem CID 118342028) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid.

Molecular Properties

• Compound Name: (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid
• PubChem CID: 118342028
• Molecular Formula: C21H18N2O5
• Molecular Weight: 378.38 g/mol
• Exact Mass: 378.12
• IUPAC Name: (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid
• SMILES: C#CCN1C(=O)C(C)=CC1O/C=C1/C(=O)N(C(=O)O)C2c3ccccc3CC12
• InChI: InChI=1S/C21H18N2O5/c1-3-8-22-17(9-12(2)19(22)24)28-11-16-15-10-13-6-4-5-7-14(13)18(15)23(20(16)25)21(26)27/h1,4-7,9,11,15,17-18H,8,10H2,2H3,(H,26,27)/b16-11+
• InChIKey: QEYVDBRTIFXFEK-LFIBNONCSA-N
• XLogP: 2.07
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.38
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid?

The IUPAC name of (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid (CID 118342028) is (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid.

What is the SMILES notation for (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid?

The canonical SMILES for (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid is C#CCN1C(=O)C(C)=CC1O/C=C1/C(=O)N(C(=O)O)C2c3ccccc3CC12.

What is the InChIKey of (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid?

The InChIKey is QEYVDBRTIFXFEK-LFIBNONCSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-3-8-22-17(9-12(2)19(22)24)28-11-16-15-10-13-6-4-5-7-14(13)18(15)23(20(16)25)21(26)27/h1,4-7,9,11,15,17-18H,8,10H2,2H3,(H,26,27)/b16-11+.

What are the key properties of (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid?

(3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(4-methyl-5-oxo-1-prop-2-ynyl-2H-pyrrol-2-yl)oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid is sourced from PubChem (CID 118342028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).