3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

C28H21BrN4O2 — CID 3672473

About 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 3672473) has the molecular formula C28H21BrN4O2 and a molecular weight of 525.41 g/mol. Its IUPAC name is 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• PubChem CID: 3672473
• Molecular Formula: C28H21BrN4O2
• Molecular Weight: 525.41 g/mol
• Exact Mass: 524.08
• IUPAC Name: 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• SMILES: N#CC(=Cc1ccc(OCc2ccccc2C#N)c(Br)c1)C(=O)NCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C28H21BrN4O2/c29-25-14-19(9-10-27(25)35-18-22-6-2-1-5-20(22)15-30)13-23(16-31)28(34)32-12-11-21-17-33-26-8-4-3-7-24(21)26/h1-10,13-14,17,33H,11-12,18H2,(H,32,34)
• InChIKey: PDCDZCCIIILGSC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 101.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
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 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The IUPAC name of 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 3672473) is 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

What is the SMILES notation for 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The canonical SMILES for 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is N#CC(=Cc1ccc(OCc2ccccc2C#N)c(Br)c1)C(=O)NCCc1c[nH]c2ccccc12.

What is the InChIKey of 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The InChIKey is PDCDZCCIIILGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN4O2/c29-25-14-19(9-10-27(25)35-18-22-6-2-1-5-20(22)15-30)13-23(16-31)28(34)32-12-11-21-17-33-26-8-4-3-7-24(21)26/h1-10,13-14,17,33H,11-12,18H2,(H,32,34).

What are the key properties of 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 525.41 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 3672473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).