3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one

C17H17N5O2 — CID 125420467

IUPAC3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one
SMILESCC(C)Cc1noc(Cn2cnc3[nH]c4ccccc4c3c2=O)n1
InChIInChI=1S/C17H17N5O2/c1-10(2)7-13-20-14(24-21-13)8-22-9-18-16-15(17(22)23)11-5-3-4-6-12(11)19-16/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyYNIATSRDWXBRKY-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.51
Rot. Bonds4

About 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one

3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one (PubChem CID 125420467) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one
PubChem CID125420467
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one
SMILESCC(C)Cc1noc(Cn2cnc3[nH]c4ccccc4c3c2=O)n1
InChIInChI=1S/C17H17N5O2/c1-10(2)7-13-20-14(24-21-13)8-22-9-18-16-15(17(22)23)11-5-3-4-6-12(11)19-16/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyYNIATSRDWXBRKY-UHFFFAOYSA-N
XLogP2.51
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one?
The IUPAC name of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one (CID 125420467) is 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one.
What is the SMILES notation for 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one?
The canonical SMILES for 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one is CC(C)Cc1noc(Cn2cnc3[nH]c4ccccc4c3c2=O)n1.
What is the InChIKey of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one?
The InChIKey is YNIATSRDWXBRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-10(2)7-13-20-14(24-21-13)8-22-9-18-16-15(17(22)23)11-5-3-4-6-12(11)19-16/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one?
3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one has a molecular weight of 323.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-4-one is sourced from PubChem (CID 125420467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).