(Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C29H22N4O2S — CID 170912779

About (Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170912779) has the molecular formula C29H22N4O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170912779
• Molecular Formula: C29H22N4O2S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.15
• IUPAC Name: (Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: N#C/C(=C/c1cn(CCOc2ccccc2)c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C29H22N4O2S/c30-18-22(28(34)32-29-31-26(20-36-29)21-9-3-1-4-10-21)17-23-19-33(27-14-8-7-13-25(23)27)15-16-35-24-11-5-2-6-12-24/h1-14,17,19-20H,15-16H2,(H,31,32,34)/b22-17-
• InChIKey: GPVLGXZFAZZEPH-XLNRJJMWSA-N
• XLogP: 6.39
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 170912779) is (Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C/c1cn(CCOc2ccccc2)c2ccccc12)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of (Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is GPVLGXZFAZZEPH-XLNRJJMWSA-N. The full InChI is InChI=1S/C29H22N4O2S/c30-18-22(28(34)32-29-31-26(20-36-29)21-9-3-1-4-10-21)17-23-19-33(27-14-8-7-13-25(23)27)15-16-35-24-11-5-2-6-12-24/h1-14,17,19-20H,15-16H2,(H,31,32,34)/b22-17-.

What are the key properties of (Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

(Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 490.59 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170912779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).