diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate

C16H15N3O4 — CID 54006151

IUPACdiethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH]c3cnc(C(=O)OCC)nc3c2c1
InChIInChI=1S/C16H15N3O4/c1-3-22-15(20)9-5-6-11-10(7-9)13-12(18-11)8-17-14(19-13)16(21)23-4-2/h5-8,18H,3-4H2,1-2H3
InChIKeyQRYCRJUOMBLUHT-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.46
Rot. Bonds4

About diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate

diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate (PubChem CID 54006151) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate
PubChem CID54006151
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Namediethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH]c3cnc(C(=O)OCC)nc3c2c1
InChIInChI=1S/C16H15N3O4/c1-3-22-15(20)9-5-6-11-10(7-9)13-12(18-11)8-17-14(19-13)16(21)23-4-2/h5-8,18H,3-4H2,1-2H3
InChIKeyQRYCRJUOMBLUHT-UHFFFAOYSA-N
XLogP2.46
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-fluorooxy-5H-pyrimido[5,4-b]indole-8-carboxylate
CID 142467597
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate
CID 57004484
ethyl 5,8-dimethyl-9H-carbazole-3-carboxylate
CID 165353814
ethyl 6-(dimethylcarbamoyl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13371564
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 6-propyl-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
CID 22025388
ethyl 1,4,5,10-tetrahydropyrazolo[5,4-a]carbazole-7-carboxylate
CID 135412762
diethyl 4-aminoquinoline-3,6-dicarboxylate
CID 17028175
5H-pyrimido[5,4-b]indole-2-carboxylic acid
CID 13321935

Frequently Asked Questions

What is the IUPAC name of diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate?
The IUPAC name of diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate (CID 54006151) is diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate.
What is the SMILES notation for diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate?
The canonical SMILES for diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate is CCOC(=O)c1ccc2[nH]c3cnc(C(=O)OCC)nc3c2c1.
What is the InChIKey of diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate?
The InChIKey is QRYCRJUOMBLUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-3-22-15(20)9-5-6-11-10(7-9)13-12(18-11)8-17-14(19-13)16(21)23-4-2/h5-8,18H,3-4H2,1-2H3.
What are the key properties of diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate?
diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate has a molecular weight of 313.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate is sourced from PubChem (CID 54006151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).