8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one

C16H17N3O3 — CID 167758594

IUPAC8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(C4CCCOC4)ncc3c2c1
InChIInChI=1S/C16H17N3O3/c1-21-11-4-5-14-12(7-11)13-8-17-19(16(20)15(13)18-14)10-3-2-6-22-9-10/h4-5,7-8,10,18H,2-3,6,9H2,1H3
InChIKeyVZTUCUMQKQELSO-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.24
Rot. Bonds2

About 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one

8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one (PubChem CID 167758594) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one
PubChem CID167758594
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(C4CCCOC4)ncc3c2c1
InChIInChI=1S/C16H17N3O3/c1-21-11-4-5-14-12(7-11)13-8-17-19(16(20)15(13)18-14)10-3-2-6-22-9-10/h4-5,7-8,10,18H,2-3,6,9H2,1H3
InChIKeyVZTUCUMQKQELSO-UHFFFAOYSA-N
XLogP2.24
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one?
The IUPAC name of 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one (CID 167758594) is 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one is COc1ccc2[nH]c3c(=O)n(C4CCCOC4)ncc3c2c1.
What is the InChIKey of 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one?
The InChIKey is VZTUCUMQKQELSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-21-11-4-5-14-12(7-11)13-8-17-19(16(20)15(13)18-14)10-3-2-6-22-9-10/h4-5,7-8,10,18H,2-3,6,9H2,1H3.
What are the key properties of 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one?
8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one has a molecular weight of 299.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 167758594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).