(E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide

C26H18Cl3N3O2 — CID 17268641

About (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide

(E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 17268641) has the molecular formula C26H18Cl3N3O2 and a molecular weight of 510.81 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
• PubChem CID: 17268641
• Molecular Formula: C26H18Cl3N3O2
• Molecular Weight: 510.81 g/mol
• Exact Mass: 509.05
• IUPAC Name: (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
• SMILES: COc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
• InChI: InChI=1S/C26H18Cl3N3O2/c1-34-25-9-8-20(28)12-23(25)31-26(33)17(13-30)10-18-15-32(24-5-3-2-4-21(18)24)14-16-6-7-19(27)11-22(16)29/h2-12,15H,14H2,1H3,(H,31,33)/b17-10+
• InChIKey: CUZBRFFAJQYHIU-LICLKQGHSA-N
• XLogP: 7.20
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.81
LogP ≤ 5	7.20
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 (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide?

The IUPAC name of (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide (CID 17268641) is (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12.

What is the InChIKey of (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide?

The InChIKey is CUZBRFFAJQYHIU-LICLKQGHSA-N. The full InChI is InChI=1S/C26H18Cl3N3O2/c1-34-25-9-8-20(28)12-23(25)31-26(33)17(13-30)10-18-15-32(24-5-3-2-4-21(18)24)14-16-6-7-19(27)11-22(16)29/h2-12,15H,14H2,1H3,(H,31,33)/b17-10+.

What are the key properties of (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide?

(E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 510.81 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 17268641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).