3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one

C19H17N3O2 — CID 917283

IUPAC3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C19H17N3O2/c1-24-14-8-6-13(7-9-14)10-11-22-12-20-17-15-4-2-3-5-16(15)21-18(17)19(22)23/h2-9,12,21H,10-11H2,1H3
InChIKeyULFJUYFUXUNUCC-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.13
Rot. Bonds4

About 3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one

3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 917283) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID917283
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C19H17N3O2/c1-24-14-8-6-13(7-9-14)10-11-22-12-20-17-15-4-2-3-5-16(15)21-18(17)19(22)23/h2-9,12,21H,10-11H2,1H3
InChIKeyULFJUYFUXUNUCC-UHFFFAOYSA-N
XLogP3.13
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one (CID 917283) is 3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one is COc1ccc(CCn2cnc3c([nH]c4ccccc43)c2=O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is ULFJUYFUXUNUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-24-14-8-6-13(7-9-14)10-11-22-12-20-17-15-4-2-3-5-16(15)21-18(17)19(22)23/h2-9,12,21H,10-11H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 319.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 917283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).