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

C29H23FN4O — CID 3991507

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

2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 3991507) has the molecular formula C29H23FN4O and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• PubChem CID: 3991507
• Molecular Formula: C29H23FN4O
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.19
• IUPAC Name: 2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• SMILES: N#CC(=Cc1ccc2c(ccn2Cc2cccc(F)c2)c1)C(=O)NCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C29H23FN4O/c30-25-5-3-4-21(16-25)19-34-13-11-22-14-20(8-9-28(22)34)15-24(17-31)29(35)32-12-10-23-18-33-27-7-2-1-6-26(23)27/h1-9,11,13-16,18,33H,10,12,19H2,(H,32,35)
• InChIKey: UYFYEEVZXYFSGI-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 73.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.58
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 2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The IUPAC name of 2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 3991507) is 2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is N#CC(=Cc1ccc2c(ccn2Cc2cccc(F)c2)c1)C(=O)NCCc1c[nH]c2ccccc12.

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

The InChIKey is UYFYEEVZXYFSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O/c30-25-5-3-4-21(16-25)19-34-13-11-22-14-20(8-9-28(22)34)15-24(17-31)29(35)32-12-10-23-18-33-27-7-2-1-6-26(23)27/h1-9,11,13-16,18,33H,10,12,19H2,(H,32,35).

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

2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 462.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 3991507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).