tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate

C26H22F6N2O2 — CID 153493865

About tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate

tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate (PubChem CID 153493865) has the molecular formula C26H22F6N2O2 and a molecular weight of 508.46 g/mol. Its IUPAC name is tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate
• PubChem CID: 153493865
• Molecular Formula: C26H22F6N2O2
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.16
• IUPAC Name: tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate
• SMILES: CC(C)(C)OC(=O)/C(C#N)=C/c1cn(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12
• InChI: InChI=1S/C26H22F6N2O2/c1-24(2,3)36-23(35)17(14-33)12-18-15-34(22-7-5-4-6-21(18)22)9-8-16-10-19(25(27,28)29)13-20(11-16)26(30,31)32/h4-7,10-13,15H,8-9H2,1-3H3/b17-12+
• InChIKey: BLEPJYBPTIWZOX-SFQUDFHCSA-N
• XLogP: 7.17
• TPSA: 55.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
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 tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate?

The IUPAC name of tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate (CID 153493865) is tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate.

What is the SMILES notation for tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate?

The canonical SMILES for tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate is CC(C)(C)OC(=O)/C(C#N)=C/c1cn(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12.

What is the InChIKey of tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate?

The InChIKey is BLEPJYBPTIWZOX-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H22F6N2O2/c1-24(2,3)36-23(35)17(14-33)12-18-15-34(22-7-5-4-6-21(18)22)9-8-16-10-19(25(27,28)29)13-20(11-16)26(30,31)32/h4-7,10-13,15H,8-9H2,1-3H3/b17-12+.

What are the key properties of tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate?

tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 508.46 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 153493865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).