2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide

C21H20N4O2 — CID 18525561

IUPAC2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1cnc2c([nH]c3ccccc32)c1=O)NCCCc1ccccc1
InChIInChI=1S/C21H20N4O2/c26-18(22-12-6-9-15-7-2-1-3-8-15)13-25-14-23-19-16-10-4-5-11-17(16)24-20(19)21(25)27/h1-5,7-8,10-11,14,24H,6,9,12-13H2,(H,22,26)
InChIKeyHIWUBJARNIZCMF-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.63
Rot. Bonds6

About 2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide

2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide (PubChem CID 18525561) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide
PubChem CID18525561
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1cnc2c([nH]c3ccccc32)c1=O)NCCCc1ccccc1
InChIInChI=1S/C21H20N4O2/c26-18(22-12-6-9-15-7-2-1-3-8-15)13-25-14-23-19-16-10-4-5-11-17(16)24-20(19)21(25)27/h1-5,7-8,10-11,14,24H,6,9,12-13H2,(H,22,26)
InChIKeyHIWUBJARNIZCMF-UHFFFAOYSA-N
XLogP2.63
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide (CID 18525561) is 2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide is O=C(Cn1cnc2c([nH]c3ccccc32)c1=O)NCCCc1ccccc1.
What is the InChIKey of 2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide?
The InChIKey is HIWUBJARNIZCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c26-18(22-12-6-9-15-7-2-1-3-8-15)13-25-14-23-19-16-10-4-5-11-17(16)24-20(19)21(25)27/h1-5,7-8,10-11,14,24H,6,9,12-13H2,(H,22,26).
What are the key properties of 2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide?
2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide has a molecular weight of 360.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 18525561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).