pyrimido[4,5-b]indol-4-one

C10H5N3O — CID 67213355

IUPACpyrimido[4,5-b]indol-4-one
SMILESO=C1N=CN=C2N=c3ccccc3=C12
InChIInChI=1S/C10H5N3O/c14-10-8-6-3-1-2-4-7(6)13-9(8)11-5-12-10/h1-5H
InChIKeyIXCDCBZNTJJIJU-UHFFFAOYSA-N
MW183.17 g/mol
LogP-0.56
Rot. Bonds

About pyrimido[4,5-b]indol-4-one

pyrimido[4,5-b]indol-4-one (PubChem CID 67213355) has the molecular formula C10H5N3O and a molecular weight of 183.17 g/mol. Its IUPAC name is pyrimido[4,5-b]indol-4-one.

Molecular Properties

Compound Namepyrimido[4,5-b]indol-4-one
PubChem CID67213355
Molecular FormulaC10H5N3O
Molecular Weight183.17 g/mol
Exact Mass183.04
IUPAC Namepyrimido[4,5-b]indol-4-one
SMILESO=C1N=CN=C2N=c3ccccc3=C12
InChIInChI=1S/C10H5N3O/c14-10-8-6-3-1-2-4-7(6)13-9(8)11-5-12-10/h1-5H
InChIKeyIXCDCBZNTJJIJU-UHFFFAOYSA-N
XLogP-0.56
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyrimido[4,5-b]indol-4-one?
The IUPAC name of pyrimido[4,5-b]indol-4-one (CID 67213355) is pyrimido[4,5-b]indol-4-one.
What is the SMILES notation for pyrimido[4,5-b]indol-4-one?
The canonical SMILES for pyrimido[4,5-b]indol-4-one is O=C1N=CN=C2N=c3ccccc3=C12.
What is the InChIKey of pyrimido[4,5-b]indol-4-one?
The InChIKey is IXCDCBZNTJJIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O/c14-10-8-6-3-1-2-4-7(6)13-9(8)11-5-12-10/h1-5H.
What are the key properties of pyrimido[4,5-b]indol-4-one?
pyrimido[4,5-b]indol-4-one has a molecular weight of 183.17 g/mol, XLogP of -0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimido[4,5-b]indol-4-one is sourced from PubChem (CID 67213355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).