(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate

C21H10ClF6N2O2- — CID 150749227

About (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate (PubChem CID 150749227) has the molecular formula C21H10ClF6N2O2- and a molecular weight of 471.76 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate
• PubChem CID: 150749227
• Molecular Formula: C21H10ClF6N2O2-
• Molecular Weight: 471.76 g/mol
• Exact Mass: 471.03
• IUPAC Name: (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate
• SMILES: N#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(Cl)c12)C(=O)[O-]
• InChI: InChI=1S/C21H11ClF6N2O2/c22-16-2-1-3-17-18(16)13(6-12(8-29)19(31)32)10-30(17)9-11-4-14(20(23,24)25)7-15(5-11)21(26,27)28/h1-7,10H,9H2,(H,31,32)/p-1/b12-6+
• InChIKey: JVMVZVULLOFHIM-WUXMJOGZSA-M
• XLogP: 5.04
• TPSA: 68.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.76
LogP ≤ 5	5.04
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 (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate?

The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate (CID 150749227) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate.

What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate?

The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate is N#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(Cl)c12)C(=O)[O-].

What is the InChIKey of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate?

The InChIKey is JVMVZVULLOFHIM-WUXMJOGZSA-M. The full InChI is InChI=1S/C21H11ClF6N2O2/c22-16-2-1-3-17-18(16)13(6-12(8-29)19(31)32)10-30(17)9-11-4-14(20(23,24)25)7-15(5-11)21(26,27)28/h1-7,10H,9H2,(H,31,32)/p-1/b12-6+.

What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate?

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 471.76 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 150749227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).