8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one

C13H12BrN3O2 — CID 3776417

IUPAC8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOCCn1cnc2c([nH]c3ccc(Br)cc32)c1=O
InChIInChI=1S/C13H12BrN3O2/c1-19-5-4-17-7-15-11-9-6-8(14)2-3-10(9)16-12(11)13(17)18/h2-3,6-7,16H,4-5H2,1H3
InChIKeyYXBDCQFAHBWXSS-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.29
Rot. Bonds3

About 8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one

8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 3776417) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID3776417
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOCCn1cnc2c([nH]c3ccc(Br)cc32)c1=O
InChIInChI=1S/C13H12BrN3O2/c1-19-5-4-17-7-15-11-9-6-8(14)2-3-10(9)16-12(11)13(17)18/h2-3,6-7,16H,4-5H2,1H3
InChIKeyYXBDCQFAHBWXSS-UHFFFAOYSA-N
XLogP2.29
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 3776417) is 8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one is COCCn1cnc2c([nH]c3ccc(Br)cc32)c1=O.
What is the InChIKey of 8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is YXBDCQFAHBWXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-19-5-4-17-7-15-11-9-6-8(14)2-3-10(9)16-12(11)13(17)18/h2-3,6-7,16H,4-5H2,1H3.
What are the key properties of 8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one?
8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 322.16 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 3776417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).