2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide

C19H13Cl2N3S — CID 2982472

About 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide

2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide (PubChem CID 2982472) has the molecular formula C19H13Cl2N3S and a molecular weight of 386.31 g/mol. Its IUPAC name is 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide.

Molecular Properties

• Compound Name: 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide
• PubChem CID: 2982472
• Molecular Formula: C19H13Cl2N3S
• Molecular Weight: 386.31 g/mol
• Exact Mass: 385.02
• IUPAC Name: 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide
• SMILES: N#CC(=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)C(N)=S
• InChI: InChI=1S/C19H13Cl2N3S/c20-15-6-5-12(17(21)8-15)10-24-11-14(7-13(9-22)19(23)25)16-3-1-2-4-18(16)24/h1-8,11H,10H2,(H2,23,25)
• InChIKey: HEWAJNWAKMBHEO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 54.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.31
LogP ≤ 5	5.19
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide?

The IUPAC name of 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide (CID 2982472) is 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide.

What is the SMILES notation for 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide?

The canonical SMILES for 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide is N#CC(=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)C(N)=S.

What is the InChIKey of 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide?

The InChIKey is HEWAJNWAKMBHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3S/c20-15-6-5-12(17(21)8-15)10-24-11-14(7-13(9-22)19(23)25)16-3-1-2-4-18(16)24/h1-8,11H,10H2,(H2,23,25).

What are the key properties of 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide?

2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide has a molecular weight of 386.31 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide is sourced from PubChem (CID 2982472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).