8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

C17H14N4O2 — CID 914878

IUPAC8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(Cc4ccncc4)cnc3c2c1
InChIInChI=1S/C17H14N4O2/c1-23-12-2-3-14-13(8-12)15-16(20-14)17(22)21(10-19-15)9-11-4-6-18-7-5-11/h2-8,10,20H,9H2,1H3
InChIKeyJZJZTFFXABJCJL-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.33
Rot. Bonds3

About 8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 914878) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID914878
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(Cc4ccncc4)cnc3c2c1
InChIInChI=1S/C17H14N4O2/c1-23-12-2-3-14-13(8-12)15-16(20-14)17(22)21(10-19-15)9-11-4-6-18-7-5-11/h2-8,10,20H,9H2,1H3
InChIKeyJZJZTFFXABJCJL-UHFFFAOYSA-N
XLogP2.33
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 914878) is 8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one is COc1ccc2[nH]c3c(=O)n(Cc4ccncc4)cnc3c2c1.
What is the InChIKey of 8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is JZJZTFFXABJCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-23-12-2-3-14-13(8-12)15-16(20-14)17(22)21(10-19-15)9-11-4-6-18-7-5-11/h2-8,10,20H,9H2,1H3.
What are the key properties of 8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one?
8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 306.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 914878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).