(E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide

C26H25Cl2N3O — CID 35261623

About (E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide

(E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide (PubChem CID 35261623) has the molecular formula C26H25Cl2N3O and a molecular weight of 466.41 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide
• PubChem CID: 35261623
• Molecular Formula: C26H25Cl2N3O
• Molecular Weight: 466.41 g/mol
• Exact Mass: 465.14
• IUPAC Name: (E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide
• SMILES: Cc1c(/C=C(\C#N)C(=O)NC2CCCCC2)c2ccccc2n1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H25Cl2N3O/c1-17-23(13-19(15-29)26(32)30-21-7-3-2-4-8-21)22-9-5-6-10-25(22)31(17)16-18-11-12-20(27)14-24(18)28/h5-6,9-14,21H,2-4,7-8,16H2,1H3,(H,30,32)/b19-13+
• InChIKey: VCYONDNAMDJUJE-CPNJWEJPSA-N
• XLogP: 6.66
• 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	466.41
LogP ≤ 5	6.66
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-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide (CID 35261623) is (E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide is Cc1c(/C=C(\C#N)C(=O)NC2CCCCC2)c2ccccc2n1Cc1ccc(Cl)cc1Cl.

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

The InChIKey is VCYONDNAMDJUJE-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H25Cl2N3O/c1-17-23(13-19(15-29)26(32)30-21-7-3-2-4-8-21)22-9-5-6-10-25(22)31(17)16-18-11-12-20(27)14-24(18)28/h5-6,9-14,21H,2-4,7-8,16H2,1H3,(H,30,32)/b19-13+.

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

(E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide has a molecular weight of 466.41 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide is sourced from PubChem (CID 35261623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).