ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate

C16H14FN3O2 — CID 15979482

IUPACethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1Cc1ccncn1
InChIInChI=1S/C16H14FN3O2/c1-2-22-16(21)15-8-11-7-12(17)3-4-14(11)20(15)9-13-5-6-18-10-19-13/h3-8,10H,2,9H2,1H3
InChIKeyBQHQLBYACNWRMJ-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.80
Rot. Bonds4

About ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate

ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate (PubChem CID 15979482) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate
PubChem CID15979482
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Nameethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1Cc1ccncn1
InChIInChI=1S/C16H14FN3O2/c1-2-22-16(21)15-8-11-7-12(17)3-4-14(11)20(15)9-13-5-6-18-10-19-13/h3-8,10H,2,9H2,1H3
InChIKeyBQHQLBYACNWRMJ-UHFFFAOYSA-N
XLogP2.80
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.80
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-4-ylmethyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate (CID 15979482) is ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate is CCOC(=O)c1cc2cc(F)ccc2n1Cc1ccncn1.
What is the InChIKey of ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate?
The InChIKey is BQHQLBYACNWRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-2-22-16(21)15-8-11-7-12(17)3-4-14(11)20(15)9-13-5-6-18-10-19-13/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate?
ethyl 5-fluoro-1-(pyrimidin-4-ylmethyl)indole-2-carboxylate has a molecular weight of 299.31 g/mol, XLogP of 2.80, 4 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-4-ylmethyl)indole-2-carboxylate is sourced from PubChem (CID 15979482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).