ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate

C15H12FN3O2 — CID 135025356

IUPACethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1-c1ncccn1
InChIInChI=1S/C15H12FN3O2/c1-2-21-14(20)13-9-10-8-11(16)4-5-12(10)19(13)15-17-6-3-7-18-15/h3-9H,2H2,1H3
InChIKeyRLLLZVKYEXHIHF-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.74
Rot. Bonds3

About ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate

ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate (PubChem CID 135025356) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate
PubChem CID135025356
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Nameethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1-c1ncccn1
InChIInChI=1S/C15H12FN3O2/c1-2-21-14(20)13-9-10-8-11(16)4-5-12(10)19(13)15-17-6-3-7-18-15/h3-9H,2H2,1H3
InChIKeyRLLLZVKYEXHIHF-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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate (CID 135025356) is ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate is CCOC(=O)c1cc2cc(F)ccc2n1-c1ncccn1.
What is the InChIKey of ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate?
The InChIKey is RLLLZVKYEXHIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-2-21-14(20)13-9-10-8-11(16)4-5-12(10)19(13)15-17-6-3-7-18-15/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate?
ethyl 5-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 5-fluoro-1-pyrimidin-2-ylindole-2-carboxylate is sourced from PubChem (CID 135025356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).