(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide

C26H18Cl3N3O — CID 124646628

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

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 124646628) has the molecular formula C26H18Cl3N3O and a molecular weight of 494.81 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
• PubChem CID: 124646628
• Molecular Formula: C26H18Cl3N3O
• Molecular Weight: 494.81 g/mol
• Exact Mass: 493.05
• IUPAC Name: (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
• SMILES: Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
• InChI: InChI=1S/C26H18Cl3N3O/c1-16-22(28)6-4-7-24(16)31-26(33)18(13-30)11-19-15-32(25-8-3-2-5-21(19)25)14-17-9-10-20(27)12-23(17)29/h2-12,15H,14H2,1H3,(H,31,33)/b18-11-
• InChIKey: NSTBNSYUDSYDGZ-WQRHYEAKSA-N
• XLogP: 7.50
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.81
LogP ≤ 5	7.50
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 (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide?

The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide (CID 124646628) is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12.

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

The InChIKey is NSTBNSYUDSYDGZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C26H18Cl3N3O/c1-16-22(28)6-4-7-24(16)31-26(33)18(13-30)11-19-15-32(25-8-3-2-5-21(19)25)14-17-9-10-20(27)12-23(17)29/h2-12,15H,14H2,1H3,(H,31,33)/b18-11-.

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

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 494.81 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 124646628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).