3,9-dihydropyrimido[4,5-b]indol-4-one

C10H7N3O — CID 135436036

IUPAC3,9-dihydropyrimido[4,5-b]indol-4-one
SMILESO=c1[nH]cnc2[nH]c3ccccc3c12
InChIInChI=1S/C10H7N3O/c14-10-8-6-3-1-2-4-7(6)13-9(8)11-5-12-10/h1-5H,(H2,11,12,13,14)
InChIKeyHGLOYSHAQVDDDZ-UHFFFAOYSA-N
MW185.19 g/mol
LogP1.40
Rot. Bonds

About 3,9-dihydropyrimido[4,5-b]indol-4-one

3,9-dihydropyrimido[4,5-b]indol-4-one (PubChem CID 135436036) has the molecular formula C10H7N3O and a molecular weight of 185.19 g/mol. Its IUPAC name is 3,9-dihydropyrimido[4,5-b]indol-4-one.

Molecular Properties

Compound Name3,9-dihydropyrimido[4,5-b]indol-4-one
PubChem CID135436036
Molecular FormulaC10H7N3O
Molecular Weight185.19 g/mol
Exact Mass185.06
IUPAC Name3,9-dihydropyrimido[4,5-b]indol-4-one
SMILESO=c1[nH]cnc2[nH]c3ccccc3c12
InChIInChI=1S/C10H7N3O/c14-10-8-6-3-1-2-4-7(6)13-9(8)11-5-12-10/h1-5H,(H2,11,12,13,14)
InChIKeyHGLOYSHAQVDDDZ-UHFFFAOYSA-N
XLogP1.40
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Rutaecarpine
CID 65752
1H-indole-3-carboxamide
CID 2192542
7,8-Dehydrorutaecarpine
CID 148756
6-[2-((E)-Styryl)-pyridin-4-yl]-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135441367
2-Amino-6-[2-((E)-styryl)-pyridin-4-yl]-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135524106
Pyrrolo-pyrimidone, 18
CID 135524108
Pyrrolo-pyrimidone, 9
CID 135524117
2-Amino-5,6-Diphenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566678
N-(pyridin-2-ylsulfamoyl)-1H-indole-3-carboxamide
CID 17583672
2-Amino-5-Phenethyl-6-Phenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566680
Pyrrolo-pyrimidone, 2
CID 135524105
Pyrrolo-pyrimidone, 3
CID 135524114

Frequently Asked Questions

What is the IUPAC name of 3,9-dihydropyrimido[4,5-b]indol-4-one?
The IUPAC name of 3,9-dihydropyrimido[4,5-b]indol-4-one (CID 135436036) is 3,9-dihydropyrimido[4,5-b]indol-4-one.
What is the SMILES notation for 3,9-dihydropyrimido[4,5-b]indol-4-one?
The canonical SMILES for 3,9-dihydropyrimido[4,5-b]indol-4-one is O=c1[nH]cnc2[nH]c3ccccc3c12.
What is the InChIKey of 3,9-dihydropyrimido[4,5-b]indol-4-one?
The InChIKey is HGLOYSHAQVDDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O/c14-10-8-6-3-1-2-4-7(6)13-9(8)11-5-12-10/h1-5H,(H2,11,12,13,14).
What are the key properties of 3,9-dihydropyrimido[4,5-b]indol-4-one?
3,9-dihydropyrimido[4,5-b]indol-4-one has a molecular weight of 185.19 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydropyrimido[4,5-b]indol-4-one is sourced from PubChem (CID 135436036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).