ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate

C15H12FN3O2 — CID 135025593

IUPACethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(F)cc2n1-c1ncccn1
InChIInChI=1S/C15H12FN3O2/c1-2-21-14(20)13-8-10-4-5-11(16)9-12(10)19(13)15-17-6-3-7-18-15/h3-9H,2H2,1H3
InChIKeyDXUZMOORCXLMSX-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.74
Rot. Bonds3

About ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate

ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate (PubChem CID 135025593) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate
PubChem CID135025593
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Nameethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(F)cc2n1-c1ncccn1
InChIInChI=1S/C15H12FN3O2/c1-2-21-14(20)13-8-10-4-5-11(16)9-12(10)19(13)15-17-6-3-7-18-15/h3-9H,2H2,1H3
InChIKeyDXUZMOORCXLMSX-UHFFFAOYSA-N
XLogP2.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Methyl 3-(4-fluorophenyl)-1-methyl-5-morpholin-4-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419777
Methyl 9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57393761
Methyl 9-[3-[(4-methoxycarbonyl-6-methyl-pyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397330
Methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57399010
Ethyl 2-amino-9-[(4-methylphenyl)methyl]-5,6-dihydropyrrolo[3,2-h]quinazoline-8-carboxylate
CID 145981208
Ethyl 2-acetamido-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate
CID 150471302
Ethyl 2-(cyclohexylamino)-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate
CID 151934246
Ethyl 13-(cyclohexylamino)-6,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-5-carboxylate
CID 153591992
Ethyl 5-(1-Methyl-1h-Imidazol-5-Yl)-1h-Indole-2-Carboxylate
CID 56850408
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-methylpyrrole-2-carboxylate
CID 2550328
Ethyl 2-amino-9-benzyl-5,6-dihydropyrrolo[3,2-h]quinazoline-8-carboxylate
CID 53361483

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate (CID 135025593) is ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate is CCOC(=O)c1cc2ccc(F)cc2n1-c1ncccn1.
What is the InChIKey of ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate?
The InChIKey is DXUZMOORCXLMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-2-21-14(20)13-8-10-4-5-11(16)9-12(10)19(13)15-17-6-3-7-18-15/h3-9H,2H2,1H3.
What are the key properties of ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate?
ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate has a molecular weight of 285.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-pyrimidin-2-ylindole-2-carboxylate is sourced from PubChem (CID 135025593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).