methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate

C22H16F3N3O2 — CID 14894600

IUPACmethyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate
SMILESCOC(=O)C(c1c(-c2ccccc2)n(C)c2ccccc12)(C(C#N)C#N)C(F)(F)F
InChIInChI=1S/C22H16F3N3O2/c1-28-17-11-7-6-10-16(17)18(19(28)14-8-4-3-5-9-14)21(20(29)30-2,22(23,24)25)15(12-26)13-27/h3-11,15H,1-2H3
InChIKeyHSYNKIRGXLIDRZ-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.48
Rot. Bonds4

About methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate

methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate (PubChem CID 14894600) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate
PubChem CID14894600
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Namemethyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate
SMILESCOC(=O)C(c1c(-c2ccccc2)n(C)c2ccccc12)(C(C#N)C#N)C(F)(F)F
InChIInChI=1S/C22H16F3N3O2/c1-28-17-11-7-6-10-16(17)18(19(28)14-8-4-3-5-9-14)21(20(29)30-2,22(23,24)25)15(12-26)13-27/h3-11,15H,1-2H3
InChIKeyHSYNKIRGXLIDRZ-UHFFFAOYSA-N
XLogP4.48
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate?
The IUPAC name of methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate (CID 14894600) is methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate.
What is the SMILES notation for methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate?
The canonical SMILES for methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate is COC(=O)C(c1c(-c2ccccc2)n(C)c2ccccc12)(C(C#N)C#N)C(F)(F)F.
What is the InChIKey of methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate?
The InChIKey is HSYNKIRGXLIDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c1-28-17-11-7-6-10-16(17)18(19(28)14-8-4-3-5-9-14)21(20(29)30-2,22(23,24)25)15(12-26)13-27/h3-11,15H,1-2H3.
What are the key properties of methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate?
methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate has a molecular weight of 411.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate is sourced from PubChem (CID 14894600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).