N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide

C28H27N5O5 — CID 146524714

About N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide

N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 146524714) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 146524714
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide
• SMILES: Cn1nccc1C(=O)N/C(=C/c1cccc2c1CCO2)C(=O)Nc1ccc2c(c1)NC(=O)C21CCOCC1
• InChI: InChI=1S/C28H27N5O5/c1-33-23(7-11-29-33)26(35)31-22(15-17-3-2-4-24-19(17)8-12-38-24)25(34)30-18-5-6-20-21(16-18)32-27(36)28(20)9-13-37-14-10-28/h2-7,11,15-16H,8-10,12-14H2,1H3,(H,30,34)(H,31,35)(H,32,36)/b22-15+
• InChIKey: JSNLFZXUUCVZCW-PXLXIMEGSA-N
• XLogP: 2.76
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide (CID 146524714) is N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N/C(=C/c1cccc2c1CCO2)C(=O)Nc1ccc2c(c1)NC(=O)C21CCOCC1.

What is the InChIKey of N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide?

The InChIKey is JSNLFZXUUCVZCW-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-33-23(7-11-29-33)26(35)31-22(15-17-3-2-4-24-19(17)8-12-38-24)25(34)30-18-5-6-20-21(16-18)32-27(36)28(20)9-13-37-14-10-28/h2-7,11,15-16H,8-10,12-14H2,1H3,(H,30,34)(H,31,35)(H,32,36)/b22-15+.

What are the key properties of N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide?

N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dihydro-1-benzofuran-4-yl)-3-oxo-3-[(2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]prop-1-en-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 146524714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).