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

C18H15N3O2 — CID 933142

IUPAC3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1CCc1ccc(O)cc1
InChIInChI=1S/C18H15N3O2/c22-13-7-5-12(6-8-13)9-10-21-11-19-16-14-3-1-2-4-15(14)20-17(16)18(21)23/h1-8,11,20,22H,9-10H2
InChIKeyKHIHJHWZHRSYNT-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.83
Rot. Bonds3

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

3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 933142) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID933142
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1CCc1ccc(O)cc1
InChIInChI=1S/C18H15N3O2/c22-13-7-5-12(6-8-13)9-10-21-11-19-16-14-3-1-2-4-15(14)20-17(16)18(21)23/h1-8,11,20,22H,9-10H2
InChIKeyKHIHJHWZHRSYNT-UHFFFAOYSA-N
XLogP2.83
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.83
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]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one (CID 933142) is 3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2ncn1CCc1ccc(O)cc1.
What is the InChIKey of 3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is KHIHJHWZHRSYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c22-13-7-5-12(6-8-13)9-10-21-11-19-16-14-3-1-2-4-15(14)20-17(16)18(21)23/h1-8,11,20,22H,9-10H2.
What are the key properties of 3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one?
3-[2-(4-hydroxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 305.34 g/mol, XLogP of 2.83, 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]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 933142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).