(Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

C27H20Br2FN3O2 — CID 124532221

About (Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

(Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 124532221) has the molecular formula C27H20Br2FN3O2 and a molecular weight of 597.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• PubChem CID: 124532221
• Molecular Formula: C27H20Br2FN3O2
• Molecular Weight: 597.28 g/mol
• Exact Mass: 594.99
• IUPAC Name: (Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• SMILES: N#C/C(=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1)C(=O)NCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C27H20Br2FN3O2/c28-23-12-18(13-24(29)26(23)35-16-17-4-3-5-21(30)11-17)10-20(14-31)27(34)32-9-8-19-15-33-25-7-2-1-6-22(19)25/h1-7,10-13,15,33H,8-9,16H2,(H,32,34)/b20-10-
• InChIKey: MAVVGGOZHAKYRF-JMIUGGIZSA-N
• XLogP: 6.68
• TPSA: 77.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.28
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
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)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 124532221) is (Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is N#C/C(=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1)C(=O)NCCc1c[nH]c2ccccc12.

What is the InChIKey of (Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The InChIKey is MAVVGGOZHAKYRF-JMIUGGIZSA-N. The full InChI is InChI=1S/C27H20Br2FN3O2/c28-23-12-18(13-24(29)26(23)35-16-17-4-3-5-21(30)11-17)10-20(14-31)27(34)32-9-8-19-15-33-25-7-2-1-6-22(19)25/h1-7,10-13,15,33H,8-9,16H2,(H,32,34)/b20-10-.

What are the key properties of (Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

(Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 597.28 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 124532221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).