3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one

C18H15N3O — CID 915720

IUPAC3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(Cc4ccccc4)cnc3c2c1
InChIInChI=1S/C18H15N3O/c1-12-7-8-15-14(9-12)16-17(20-15)18(22)21(11-19-16)10-13-5-3-2-4-6-13/h2-9,11,20H,10H2,1H3
InChIKeyYFQJVLXSFBOTSM-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.23
Rot. Bonds2

About 3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one

3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 915720) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID915720
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(Cc4ccccc4)cnc3c2c1
InChIInChI=1S/C18H15N3O/c1-12-7-8-15-14(9-12)16-17(20-15)18(22)21(11-19-16)10-13-5-3-2-4-6-13/h2-9,11,20H,10H2,1H3
InChIKeyYFQJVLXSFBOTSM-UHFFFAOYSA-N
XLogP3.23
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 915720) is 3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2[nH]c3c(=O)n(Cc4ccccc4)cnc3c2c1.
What is the InChIKey of 3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is YFQJVLXSFBOTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-12-7-8-15-14(9-12)16-17(20-15)18(22)21(11-19-16)10-13-5-3-2-4-6-13/h2-9,11,20H,10H2,1H3.
What are the key properties of 3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 289.34 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 915720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).