ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate

C13H10FN3O3 — CID 142467597

IUPACethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c3c(OF)ncnc3c2c1
InChIInChI=1S/C13H10FN3O3/c1-2-19-13(18)7-3-4-9-8(5-7)10-11(17-9)12(20-14)16-6-15-10/h3-6,17H,2H2,1H3
InChIKeyBUMXAMBKZXGENK-UHFFFAOYSA-N
MW275.24 g/mol
LogP2.55
Rot. Bonds3

About ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate

ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate (PubChem CID 142467597) has the molecular formula C13H10FN3O3 and a molecular weight of 275.24 g/mol. Its IUPAC name is ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate
PubChem CID142467597
Molecular FormulaC13H10FN3O3
Molecular Weight275.24 g/mol
Exact Mass275.07
IUPAC Nameethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c3c(OF)ncnc3c2c1
InChIInChI=1S/C13H10FN3O3/c1-2-19-13(18)7-3-4-9-8(5-7)10-11(17-9)12(20-14)16-6-15-10/h3-6,17H,2H2,1H3
InChIKeyBUMXAMBKZXGENK-UHFFFAOYSA-N
XLogP2.55
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate
CID 54006151
ethyl 5,8-dimethyl-9H-carbazole-3-carboxylate
CID 165353814
diethyl 6-propyl-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
CID 22025388
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate
CID 57004484
ethyl 3-bromo-9-oxo-4H-furo[3,2-b]quinoline-7-carboxylate
CID 135017692
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
ethyl 1,4-dichloroisoquinoline-7-carboxylate
CID 18698389
diethyl 10H-[1]benzoselenolo[3,2-b]indole-2,7-dicarboxylate
CID 14976421
ethyl 2-(4-hydroxyphenyl)-4-oxo-1H-quinoline-6-carboxylate
CID 155209399
ethyl 3-propanoyl-1H-indole-5-carboxylate
CID 170857376

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate?
The IUPAC name of ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate (CID 142467597) is ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate.
What is the SMILES notation for ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate?
The canonical SMILES for ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate is CCOC(=O)c1ccc2[nH]c3c(OF)ncnc3c2c1.
What is the InChIKey of ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate?
The InChIKey is BUMXAMBKZXGENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O3/c1-2-19-13(18)7-3-4-9-8(5-7)10-11(17-9)12(20-14)16-6-15-10/h3-6,17H,2H2,1H3.
What are the key properties of ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate?
ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate has a molecular weight of 275.24 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate is sourced from PubChem (CID 142467597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).