3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

C23H23FN4OS — CID 7200136

IUPAC3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCCN2CCCCC2)n1-c1ccccc1F
InChIInChI=1S/C23H23FN4OS/c24-17-9-3-5-11-19(17)28-22(29)21-20(16-8-2-4-10-18(16)25-21)26-23(28)30-15-14-27-12-6-1-7-13-27/h2-5,8-11,25H,1,6-7,12-15H2
InChIKeyLRAFNIMOEIRMRR-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.58
Rot. Bonds5

About 3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7200136) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7200136
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCCN2CCCCC2)n1-c1ccccc1F
InChIInChI=1S/C23H23FN4OS/c24-17-9-3-5-11-19(17)28-22(29)21-20(16-8-2-4-10-18(16)25-21)26-23(28)30-15-14-27-12-6-1-7-13-27/h2-5,8-11,25H,1,6-7,12-15H2
InChIKeyLRAFNIMOEIRMRR-UHFFFAOYSA-N
XLogP4.58
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (CID 7200136) is 3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2nc(SCCN2CCCCC2)n1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is LRAFNIMOEIRMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c24-17-9-3-5-11-19(17)28-22(29)21-20(16-8-2-4-10-18(16)25-21)26-23(28)30-15-14-27-12-6-1-7-13-27/h2-5,8-11,25H,1,6-7,12-15H2.
What are the key properties of 3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 422.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7200136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).