methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate

C15H11F3N4O2 — CID 170129473

IUPACmethyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3nc(N)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C15H11F3N4O2/c1-24-13(23)7-2-3-8-9(5-20-11(8)4-7)12-10(15(16,17)18)6-21-14(19)22-12/h2-6,20H,1H3,(H2,19,21,22)
InChIKeyJVYQONNCFIIRQE-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.01
Rot. Bonds2

About methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate

methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate (PubChem CID 170129473) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
PubChem CID170129473
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Namemethyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3nc(N)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C15H11F3N4O2/c1-24-13(23)7-2-3-8-9(5-20-11(8)4-7)12-10(15(16,17)18)6-21-14(19)22-12/h2-6,20H,1H3,(H2,19,21,22)
InChIKeyJVYQONNCFIIRQE-UHFFFAOYSA-N
XLogP3.01
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid
CID 131731077
methyl 3-(4-methoxyphenyl)-1H-indole-6-carboxylate
CID 15428719
3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid
CID 170129730
tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444274
methyl 6-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635594
methyl 3-amino-4-(1H-indol-3-yl)benzoate
CID 175425319
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 3-(furan-3-yl)-1H-indole-6-carboxylate
CID 69005805
methyl 3-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 56659515
methyl 3-(ethylcarbamoyl)-1H-indole-6-carboxylate
CID 91491470
3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid
CID 175905998
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate (CID 170129473) is methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(-c3nc(N)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate?
The InChIKey is JVYQONNCFIIRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c1-24-13(23)7-2-3-8-9(5-20-11(8)4-7)12-10(15(16,17)18)6-21-14(19)22-12/h2-6,20H,1H3,(H2,19,21,22).
What are the key properties of methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate?
methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate has a molecular weight of 336.27 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 170129473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).