3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one

C16H15N5O — CID 666996

IUPAC3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1CCCn1ccnc1
InChIInChI=1S/C16H15N5O/c22-16-15-14(12-4-1-2-5-13(12)19-15)18-11-21(16)8-3-7-20-9-6-17-10-20/h1-2,4-6,9-11,19H,3,7-8H2
InChIKeyDALPQHRFLQRCNO-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.16
Rot. Bonds4

About 3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one

3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 666996) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID666996
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2ncn1CCCn1ccnc1
InChIInChI=1S/C16H15N5O/c22-16-15-14(12-4-1-2-5-13(12)19-15)18-11-21(16)8-3-7-20-9-6-17-10-20/h1-2,4-6,9-11,19H,3,7-8H2
InChIKeyDALPQHRFLQRCNO-UHFFFAOYSA-N
XLogP2.16
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one (CID 666996) is 3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2ncn1CCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is DALPQHRFLQRCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c22-16-15-14(12-4-1-2-5-13(12)19-15)18-11-21(16)8-3-7-20-9-6-17-10-20/h1-2,4-6,9-11,19H,3,7-8H2.
What are the key properties of 3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one?
3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 293.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 666996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).