3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

C19H17N3O2 — CID 933095

IUPAC3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(CCc4ccc(O)cc4)cnc3c2c1
InChIInChI=1S/C19H17N3O2/c1-12-2-7-16-15(10-12)17-18(21-16)19(24)22(11-20-17)9-8-13-3-5-14(23)6-4-13/h2-7,10-11,21,23H,8-9H2,1H3
InChIKeyQWEXOTMSVJOUQA-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.13
Rot. Bonds3

About 3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 933095) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID933095
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(CCc4ccc(O)cc4)cnc3c2c1
InChIInChI=1S/C19H17N3O2/c1-12-2-7-16-15(10-12)17-18(21-16)19(24)22(11-20-17)9-8-13-3-5-14(23)6-4-13/h2-7,10-11,21,23H,8-9H2,1H3
InChIKeyQWEXOTMSVJOUQA-UHFFFAOYSA-N
XLogP3.13
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 933095) is 3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2[nH]c3c(=O)n(CCc4ccc(O)cc4)cnc3c2c1.
What is the InChIKey of 3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is QWEXOTMSVJOUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-12-2-7-16-15(10-12)17-18(21-16)19(24)22(11-20-17)9-8-13-3-5-14(23)6-4-13/h2-7,10-11,21,23H,8-9H2,1H3.
What are the key properties of 3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 319.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxyphenyl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 933095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).