N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide

C28H22FN3O4 — CID 3148377

About N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide

N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide (PubChem CID 3148377) has the molecular formula C28H22FN3O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
• PubChem CID: 3148377
• Molecular Formula: C28H22FN3O4
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
• SMILES: N#CC(=Cc1cn(CCOc2ccccc2F)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H22FN3O4/c29-23-6-2-4-8-25(23)34-12-11-32-17-21(22-5-1-3-7-24(22)32)14-20(15-30)28(33)31-16-19-9-10-26-27(13-19)36-18-35-26/h1-10,13-14,17H,11-12,16,18H2,(H,31,33)
• InChIKey: SMNWRMZMVMLKIA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 85.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide (CID 3148377) is N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide is N#CC(=Cc1cn(CCOc2ccccc2F)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide?

The InChIKey is SMNWRMZMVMLKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4/c29-23-6-2-4-8-25(23)34-12-11-32-17-21(22-5-1-3-7-24(22)32)14-20(15-30)28(33)31-16-19-9-10-26-27(13-19)36-18-35-26/h1-10,13-14,17H,11-12,16,18H2,(H,31,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide has a molecular weight of 483.50 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 3148377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).