1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone

C23H20N4O4 — CID 160956561

IUPAC1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone
SMILESCCOc1nc2cc(-n3c4cc(C(C)=O)ccc4c4ncnc(OCC)c43)ccc2o1
InChIInChI=1S/C23H20N4O4/c1-4-29-22-21-20(24-12-25-22)16-8-6-14(13(3)28)10-18(16)27(21)15-7-9-19-17(11-15)26-23(31-19)30-5-2/h6-12H,4-5H2,1-3H3
InChIKeyCJXMEXPMZPTQMG-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.71
Rot. Bonds6

About 1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone

1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone (PubChem CID 160956561) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone
PubChem CID160956561
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone
SMILESCCOc1nc2cc(-n3c4cc(C(C)=O)ccc4c4ncnc(OCC)c43)ccc2o1
InChIInChI=1S/C23H20N4O4/c1-4-29-22-21-20(24-12-25-22)16-8-6-14(13(3)28)10-18(16)27(21)15-7-9-19-17(11-15)26-23(31-19)30-5-2/h6-12H,4-5H2,1-3H3
InChIKeyCJXMEXPMZPTQMG-UHFFFAOYSA-N
XLogP4.71
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone?
The IUPAC name of 1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone (CID 160956561) is 1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone?
The canonical SMILES for 1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone is CCOc1nc2cc(-n3c4cc(C(C)=O)ccc4c4ncnc(OCC)c43)ccc2o1.
What is the InChIKey of 1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone?
The InChIKey is CJXMEXPMZPTQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-4-29-22-21-20(24-12-25-22)16-8-6-14(13(3)28)10-18(16)27(21)15-7-9-19-17(11-15)26-23(31-19)30-5-2/h6-12H,4-5H2,1-3H3.
What are the key properties of 1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone?
1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone has a molecular weight of 416.44 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-5-(2-ethoxy-1,3-benzoxazol-5-yl)pyrimido[5,4-b]indol-7-yl]ethanone is sourced from PubChem (CID 160956561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).