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

C15H10F3N3O2 — CID 14894595

IUPACmethyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(c1c[nH]c2ccccc12)(C(C#N)C#N)C(F)(F)F
InChIInChI=1S/C15H10F3N3O2/c1-23-13(22)14(15(16,17)18,9(6-19)7-20)11-8-21-12-5-3-2-4-10(11)12/h2-5,8-9,21H,1H3
InChIKeyHQGIWHYTNJPLAK-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.80
Rot. Bonds3

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

methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate (PubChem CID 14894595) has the molecular formula C15H10F3N3O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
PubChem CID14894595
Molecular FormulaC15H10F3N3O2
Molecular Weight321.26 g/mol
Exact Mass321.07
IUPAC Namemethyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(c1c[nH]c2ccccc12)(C(C#N)C#N)C(F)(F)F
InChIInChI=1S/C15H10F3N3O2/c1-23-13(22)14(15(16,17)18,9(6-19)7-20)11-8-21-12-5-3-2-4-10(11)12/h2-5,8-9,21H,1H3
InChIKeyHQGIWHYTNJPLAK-UHFFFAOYSA-N
XLogP2.80
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
CID 12548172
methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate
CID 14894600
dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 122214280
(2R)-2-(1H-indol-3-yl)-2-methoxypropanamide
CID 141348863
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508
methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate
CID 5373017
2-[[2-(1H-indol-3-yl)-2-methylpropyl]amino]propanenitrile
CID 115130659
methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 101150536
N-tert-butyl-2-(1H-indol-3-yl)-2-methylpropanamide
CID 113208983
methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate
CID 115233577
[2-(1H-indol-3-yl)-2-methylpropyl]urea
CID 115168791
[(1R)-1-cyanoethyl] 1H-indole-3-carboxylate
CID 7889014

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate (CID 14894595) is methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate is COC(=O)C(c1c[nH]c2ccccc12)(C(C#N)C#N)C(F)(F)F.
What is the InChIKey of methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate?
The InChIKey is HQGIWHYTNJPLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2/c1-23-13(22)14(15(16,17)18,9(6-19)7-20)11-8-21-12-5-3-2-4-10(11)12/h2-5,8-9,21H,1H3.
What are the key properties of methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate?
methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate has a molecular weight of 321.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 14894595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).