(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide

C26H20FN3O2 — CID 22300098

About (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 22300098) has the molecular formula C26H20FN3O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 22300098
• Molecular Formula: C26H20FN3O2
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.15
• IUPAC Name: (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccccc3F)c3ccccc23)cc1
• InChI: InChI=1S/C26H20FN3O2/c1-32-22-12-10-21(11-13-22)29-26(31)19(15-28)14-20-17-30(25-9-5-3-7-23(20)25)16-18-6-2-4-8-24(18)27/h2-14,17H,16H2,1H3,(H,29,31)/b19-14-
• InChIKey: ZNZVNLPUEOUBRH-RGEXLXHISA-N
• XLogP: 5.38
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide (CID 22300098) is (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccccc3F)c3ccccc23)cc1.

What is the InChIKey of (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is ZNZVNLPUEOUBRH-RGEXLXHISA-N. The full InChI is InChI=1S/C26H20FN3O2/c1-32-22-12-10-21(11-13-22)29-26(31)19(15-28)14-20-17-30(25-9-5-3-7-23(20)25)16-18-6-2-4-8-24(18)27/h2-14,17H,16H2,1H3,(H,29,31)/b19-14-.

What are the key properties of (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide?

(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 425.46 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 22300098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).