3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

C16H15N5O — CID 919386

IUPAC3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(CCc4cnc[nH]4)cnc3c2c1
InChIInChI=1S/C16H15N5O/c1-10-2-3-13-12(6-10)14-15(20-13)16(22)21(9-19-14)5-4-11-7-17-8-18-11/h2-3,6-9,20H,4-5H2,1H3,(H,17,18)
InChIKeyKTGXATKONUMLNS-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.15
Rot. Bonds3

About 3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 919386) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID919386
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2[nH]c3c(=O)n(CCc4cnc[nH]4)cnc3c2c1
InChIInChI=1S/C16H15N5O/c1-10-2-3-13-12(6-10)14-15(20-13)16(22)21(9-19-14)5-4-11-7-17-8-18-11/h2-3,6-9,20H,4-5H2,1H3,(H,17,18)
InChIKeyKTGXATKONUMLNS-UHFFFAOYSA-N
XLogP2.15
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 919386) is 3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2[nH]c3c(=O)n(CCc4cnc[nH]4)cnc3c2c1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is KTGXATKONUMLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c1-10-2-3-13-12(6-10)14-15(20-13)16(22)21(9-19-14)5-4-11-7-17-8-18-11/h2-3,6-9,20H,4-5H2,1H3,(H,17,18).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 293.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 919386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).