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

C28H24FN3O2 — CID 18531080

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

(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 18531080) has the molecular formula C28H24FN3O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
• PubChem CID: 18531080
• Molecular Formula: C28H24FN3O2
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.19
• IUPAC Name: (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
• SMILES: COc1ccc(CNC(=O)/C(C#N)=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)cc1
• InChI: InChI=1S/C28H24FN3O2/c1-19-25(15-22(16-30)28(33)31-17-20-11-13-23(34-2)14-12-20)24-8-4-6-10-27(24)32(19)18-21-7-3-5-9-26(21)29/h3-15H,17-18H2,1-2H3,(H,31,33)/b22-15-
• InChIKey: ORZMRFFXUARAJG-JCMHNJIXSA-N
• XLogP: 5.37
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	5.37
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]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 18531080) is (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\c2c(C)n(Cc3ccccc3F)c3ccccc23)cc1.

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

The InChIKey is ORZMRFFXUARAJG-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H24FN3O2/c1-19-25(15-22(16-30)28(33)31-17-20-11-13-23(34-2)14-12-20)24-8-4-6-10-27(24)32(19)18-21-7-3-5-9-26(21)29/h3-15H,17-18H2,1-2H3,(H,31,33)/b22-15-.

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

(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 453.52 g/mol, XLogP of 5.37, 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]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 18531080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).