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

C28H23I2N3O2 — CID 124601089

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

(Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 124601089) has the molecular formula C28H23I2N3O2 and a molecular weight of 687.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• PubChem CID: 124601089
• Molecular Formula: C28H23I2N3O2
• Molecular Weight: 687.32 g/mol
• Exact Mass: 686.99
• IUPAC Name: (Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• SMILES: Cc1cccc(COc2c(I)cc(/C=C(/C#N)C(=O)NCCc3c[nH]c4ccccc34)cc2I)c1
• InChI: InChI=1S/C28H23I2N3O2/c1-18-5-4-6-19(11-18)17-35-27-24(29)13-20(14-25(27)30)12-22(15-31)28(34)32-10-9-21-16-33-26-8-3-2-7-23(21)26/h2-8,11-14,16,33H,9-10,17H2,1H3,(H,32,34)/b22-12-
• InChIKey: JUNAEIQHIKVQKW-UUYOSTAYSA-N
• XLogP: 6.53
• 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	687.32
LogP ≤ 5	6.53
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': 'iodine', '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-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 124601089) is (Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is Cc1cccc(COc2c(I)cc(/C=C(/C#N)C(=O)NCCc3c[nH]c4ccccc34)cc2I)c1.

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

The InChIKey is JUNAEIQHIKVQKW-UUYOSTAYSA-N. The full InChI is InChI=1S/C28H23I2N3O2/c1-18-5-4-6-19(11-18)17-35-27-24(29)13-20(14-25(27)30)12-22(15-31)28(34)32-10-9-21-16-33-26-8-3-2-7-23(21)26/h2-8,11-14,16,33H,9-10,17H2,1H3,(H,32,34)/b22-12-.

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

(Z)-2-cyano-3-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 687.32 g/mol, XLogP of 6.53, 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-diiodo-4-[(3-methylphenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 124601089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).