3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

C28H24ClN3O3 — CID 3804520

About 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 3804520) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• PubChem CID: 3804520
• Molecular Formula: C28H24ClN3O3
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.15
• IUPAC Name: 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• SMILES: COc1cc(C=C(C#N)C(=O)NCCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H24ClN3O3/c1-34-27-15-20(8-11-26(27)35-18-19-6-9-23(29)10-7-19)14-22(16-30)28(33)31-13-12-21-17-32-25-5-3-2-4-24(21)25/h2-11,14-15,17,32H,12-13,18H2,1H3,(H,31,33)
• InChIKey: JQDPGWLBLSPZOW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 87.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	5.67
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-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 3804520) is 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

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

The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is COc1cc(C=C(C#N)C(=O)NCCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is JQDPGWLBLSPZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c1-34-27-15-20(8-11-26(27)35-18-19-6-9-23(29)10-7-19)14-22(16-30)28(33)31-13-12-21-17-32-25-5-3-2-4-24(21)25/h2-11,14-15,17,32H,12-13,18H2,1H3,(H,31,33).

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

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 485.97 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 3804520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).