methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate

C19H17F3N4O3 — CID 164678388

IUPACmethyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c(C(F)(F)F)n(-c2ncccn2)c2ccccc12)NC(C)=O
InChIInChI=1S/C19H17F3N4O3/c1-11(27)25-14(17(28)29-2)10-13-12-6-3-4-7-15(12)26(16(13)19(20,21)22)18-23-8-5-9-24-18/h3-9,14H,10H2,1-2H3,(H,25,27)/t14-/m0/s1
InChIKeyMBHHNXSCLHZOGZ-AWEZNQCLSA-N
MW406.36 g/mol
LogP2.66
Rot. Bonds5

About methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate

methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate (PubChem CID 164678388) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate
PubChem CID164678388
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Namemethyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c(C(F)(F)F)n(-c2ncccn2)c2ccccc12)NC(C)=O
InChIInChI=1S/C19H17F3N4O3/c1-11(27)25-14(17(28)29-2)10-13-12-6-3-4-7-15(12)26(16(13)19(20,21)22)18-23-8-5-9-24-18/h3-9,14H,10H2,1-2H3,(H,25,27)/t14-/m0/s1
InChIKeyMBHHNXSCLHZOGZ-AWEZNQCLSA-N
XLogP2.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate (CID 164678388) is methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate is COC(=O)[C@H](Cc1c(C(F)(F)F)n(-c2ncccn2)c2ccccc12)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate?
The InChIKey is MBHHNXSCLHZOGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-11(27)25-14(17(28)29-2)10-13-12-6-3-4-7-15(12)26(16(13)19(20,21)22)18-23-8-5-9-24-18/h3-9,14H,10H2,1-2H3,(H,25,27)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate?
methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate has a molecular weight of 406.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate is sourced from PubChem (CID 164678388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).