8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one

C20H19N3O2 — CID 2028125

IUPAC8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)c1ncn(CCc3ccccc3)c(=O)c1n2C
InChIInChI=1S/C20H19N3O2/c1-22-17-9-8-15(25-2)12-16(17)18-19(22)20(24)23(13-21-18)11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3
InChIKeyYDCKBKLRILOLRJ-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.14
Rot. Bonds4

About 8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one

8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one (PubChem CID 2028125) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
PubChem CID2028125
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2c(c1)c1ncn(CCc3ccccc3)c(=O)c1n2C
InChIInChI=1S/C20H19N3O2/c1-22-17-9-8-15(25-2)12-16(17)18-19(22)20(24)23(13-21-18)11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3
InChIKeyYDCKBKLRILOLRJ-UHFFFAOYSA-N
XLogP3.14
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one (CID 2028125) is 8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one is COc1ccc2c(c1)c1ncn(CCc3ccccc3)c(=O)c1n2C.
What is the InChIKey of 8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one?
The InChIKey is YDCKBKLRILOLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-22-17-9-8-15(25-2)12-16(17)18-19(22)20(24)23(13-21-18)11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one?
8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one has a molecular weight of 333.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 2028125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).