8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one

C16H14BrN5O — CID 659780

IUPAC8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(Br)cc3c2ncn1CCCn1ccnc1
InChIInChI=1S/C16H14BrN5O/c17-11-2-3-13-12(8-11)14-15(20-13)16(23)22(10-19-14)6-1-5-21-7-4-18-9-21/h2-4,7-10,20H,1,5-6H2
InChIKeyJGQISHFUQGDWBD-UHFFFAOYSA-N
MW372.23 g/mol
LogP2.93
Rot. Bonds4

About 8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one

8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 659780) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is 8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID659780
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC Name8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccc(Br)cc3c2ncn1CCCn1ccnc1
InChIInChI=1S/C16H14BrN5O/c17-11-2-3-13-12(8-11)14-15(20-13)16(23)22(10-19-14)6-1-5-21-7-4-18-9-21/h2-4,7-10,20H,1,5-6H2
InChIKeyJGQISHFUQGDWBD-UHFFFAOYSA-N
XLogP2.93
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one (CID 659780) is 8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccc(Br)cc3c2ncn1CCCn1ccnc1.
What is the InChIKey of 8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is JGQISHFUQGDWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O/c17-11-2-3-13-12(8-11)14-15(20-13)16(23)22(10-19-14)6-1-5-21-7-4-18-9-21/h2-4,7-10,20H,1,5-6H2.
What are the key properties of 8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 372.23 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 659780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).