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

C27H28FN3O — CID 6104029

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

(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide (PubChem CID 6104029) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide
• PubChem CID: 6104029
• Molecular Formula: C27H28FN3O
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.22
• IUPAC Name: (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide
• SMILES: Cc1c(/C=C(\C#N)C(=O)NC2CCCCC2C)c2ccccc2n1Cc1ccc(F)cc1
• InChI: InChI=1S/C27H28FN3O/c1-18-7-3-5-9-25(18)30-27(32)21(16-29)15-24-19(2)31(26-10-6-4-8-23(24)26)17-20-11-13-22(28)14-12-20/h4,6,8,10-15,18,25H,3,5,7,9,17H2,1-2H3,(H,30,32)/b21-15+
• InChIKey: XFWIZCMJYQWPOW-RCCKNPSSSA-N
• XLogP: 5.74
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide (CID 6104029) is (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide is Cc1c(/C=C(\C#N)C(=O)NC2CCCCC2C)c2ccccc2n1Cc1ccc(F)cc1.

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

The InChIKey is XFWIZCMJYQWPOW-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H28FN3O/c1-18-7-3-5-9-25(18)30-27(32)21(16-29)15-24-19(2)31(26-10-6-4-8-23(24)26)17-20-11-13-22(28)14-12-20/h4,6,8,10-15,18,25H,3,5,7,9,17H2,1-2H3,(H,30,32)/b21-15+.

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

(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide has a molecular weight of 429.54 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 6104029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).