2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide

C30H28FN3O2 — CID 71833235

About 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide

2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide (PubChem CID 71833235) has the molecular formula C30H28FN3O2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide
• PubChem CID: 71833235
• Molecular Formula: C30H28FN3O2
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.22
• IUPAC Name: 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide
• SMILES: Cc1ccc(C(C)C)c(OCCn2cc(C=C(C#N)C(=O)Nc3ccc(F)cc3)c3ccccc32)c1
• InChI: InChI=1S/C30H28FN3O2/c1-20(2)26-13-8-21(3)16-29(26)36-15-14-34-19-23(27-6-4-5-7-28(27)34)17-22(18-32)30(35)33-25-11-9-24(31)10-12-25/h4-13,16-17,19-20H,14-15H2,1-3H3,(H,33,35)
• InChIKey: ADMCABBKMYDYGK-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
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 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide (CID 71833235) is 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide is Cc1ccc(C(C)C)c(OCCn2cc(C=C(C#N)C(=O)Nc3ccc(F)cc3)c3ccccc32)c1.

What is the InChIKey of 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide?

The InChIKey is ADMCABBKMYDYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O2/c1-20(2)26-13-8-21(3)16-29(26)36-15-14-34-19-23(27-6-4-5-7-28(27)34)17-22(18-32)30(35)33-25-11-9-24(31)10-12-25/h4-13,16-17,19-20H,14-15H2,1-3H3,(H,33,35).

What are the key properties of 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide?

2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide has a molecular weight of 481.57 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 71833235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).