9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one

C19H17N3O2 — CID 23857129

IUPAC9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one
SMILESCOc1ccc2c(c1)c1c(=O)n(C)cnc1n2Cc1ccccc1
InChIInChI=1S/C19H17N3O2/c1-21-12-20-18-17(19(21)23)15-10-14(24-2)8-9-16(15)22(18)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyPUFHPODISPOKJO-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.95
Rot. Bonds3

About 9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one

9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one (PubChem CID 23857129) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one.

Molecular Properties

Compound Name9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one
PubChem CID23857129
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one
SMILESCOc1ccc2c(c1)c1c(=O)n(C)cnc1n2Cc1ccccc1
InChIInChI=1S/C19H17N3O2/c1-21-12-20-18-17(19(21)23)15-10-14(24-2)8-9-16(15)22(18)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyPUFHPODISPOKJO-UHFFFAOYSA-N
XLogP2.95
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one?
The IUPAC name of 9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one (CID 23857129) is 9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one.
What is the SMILES notation for 9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one?
The canonical SMILES for 9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one is COc1ccc2c(c1)c1c(=O)n(C)cnc1n2Cc1ccccc1.
What is the InChIKey of 9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one?
The InChIKey is PUFHPODISPOKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-21-12-20-18-17(19(21)23)15-10-14(24-2)8-9-16(15)22(18)11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one?
9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one has a molecular weight of 319.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one is sourced from PubChem (CID 23857129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).