(E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide

C27H23N3O2 — CID 134151491

About (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide

(E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide (PubChem CID 134151491) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide
• PubChem CID: 134151491
• Molecular Formula: C27H23N3O2
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.18
• IUPAC Name: (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide
• SMILES: C/C=C(\C)C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1
• InChI: InChI=1S/C27H23N3O2/c1-3-18(2)27(32)28-22-11-7-10-20(16-22)26(31)21-13-14-23-24(29-30-25(23)17-21)15-12-19-8-5-4-6-9-19/h3-17H,1-2H3,(H,28,32)(H,29,30)/b15-12+,18-3+
• InChIKey: GLYIVGNWOCOEJL-AALHFQTCSA-N
• XLogP: 5.87
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide?

The IUPAC name of (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide (CID 134151491) is (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide?

The canonical SMILES for (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide is C/C=C(\C)C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1.

What is the InChIKey of (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide?

The InChIKey is GLYIVGNWOCOEJL-AALHFQTCSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-3-18(2)27(32)28-22-11-7-10-20(16-22)26(31)21-13-14-23-24(29-30-25(23)17-21)15-12-19-8-5-4-6-9-19/h3-17H,1-2H3,(H,28,32)(H,29,30)/b15-12+,18-3+.

What are the key properties of (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide?

(E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]but-2-enamide is sourced from PubChem (CID 134151491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).