3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C25H18ClN3O2 — CID 3138644

About 3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 3138644) has the molecular formula C25H18ClN3O2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 3138644
• Molecular Formula: C25H18ClN3O2
• Molecular Weight: 427.89 g/mol
• Exact Mass: 427.11
• IUPAC Name: 3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• SMILES: N#CC(=Cc1cn(Cc2ccccc2Cl)c2ccccc12)C(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C25H18ClN3O2/c26-23-7-3-1-5-17(23)15-29-16-19(22-6-2-4-8-24(22)29)13-18(14-27)25(31)28-20-9-11-21(30)12-10-20/h1-13,16,30H,15H2,(H,28,31)
• InChIKey: WKNVJQAEHKJIDQ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 78.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.89
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 3138644) is 3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

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

The canonical SMILES for 3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is N#CC(=Cc1cn(Cc2ccccc2Cl)c2ccccc12)C(=O)Nc1ccc(O)cc1.

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

The InChIKey is WKNVJQAEHKJIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2/c26-23-7-3-1-5-17(23)15-29-16-19(22-6-2-4-8-24(22)29)13-18(14-27)25(31)28-20-9-11-21(30)12-10-20/h1-13,16,30H,15H2,(H,28,31).

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

3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 427.89 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 3138644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).