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

C27H22FN3O2 — CID 124646993

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

(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 124646993) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
• PubChem CID: 124646993
• Molecular Formula: C27H22FN3O2
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.17
• IUPAC Name: (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
• SMILES: COc1ccc(CNC(=O)/C(C#N)=C\c2cn(Cc3ccccc3F)c3ccccc23)cc1
• InChI: InChI=1S/C27H22FN3O2/c1-33-23-12-10-19(11-13-23)16-30-27(32)21(15-29)14-22-18-31(26-9-5-3-7-24(22)26)17-20-6-2-4-8-25(20)28/h2-14,18H,16-17H2,1H3,(H,30,32)/b21-14-
• InChIKey: GACGOBSBUCGLFN-STZFKDTASA-N
• XLogP: 5.06
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	5.06
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)methyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 124646993) is (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=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)methyl]prop-2-enamide?

The InChIKey is GACGOBSBUCGLFN-STZFKDTASA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-33-23-12-10-19(11-13-23)16-30-27(32)21(15-29)14-22-18-31(26-9-5-3-7-24(22)26)17-20-6-2-4-8-25(20)28/h2-14,18H,16-17H2,1H3,(H,30,32)/b21-14-.

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

(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 439.49 g/mol, XLogP of 5.06, 7 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)methyl]prop-2-enamide is sourced from PubChem (CID 124646993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).