(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

C25H23N5O — CID 16575266

About (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 16575266) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 16575266
• Molecular Formula: C25H23N5O
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.19
• IUPAC Name: (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1NC(=O)/C=C/c1cn(CCC#N)c2ccccc12
• InChI: InChI=1S/C25H23N5O/c1-18-25(19(2)30(28-18)21-9-4-3-5-10-21)27-24(31)14-13-20-17-29(16-8-15-26)23-12-7-6-11-22(20)23/h3-7,9-14,17H,8,16H2,1-2H3,(H,27,31)/b14-13+
• InChIKey: UWHWVLQVOQGKIB-BUHFOSPRSA-N
• XLogP: 5.01
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (CID 16575266) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)/C=C/c1cn(CCC#N)c2ccccc12.

What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?

The InChIKey is UWHWVLQVOQGKIB-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H23N5O/c1-18-25(19(2)30(28-18)21-9-4-3-5-10-21)27-24(31)14-13-20-17-29(16-8-15-26)23-12-7-6-11-22(20)23/h3-7,9-14,17H,8,16H2,1-2H3,(H,27,31)/b14-13+.

What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 409.49 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 16575266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).