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

C19H16FN3O2S — CID 7501356

IUPAC3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOCCSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F
InChIInChI=1S/C19H16FN3O2S/c1-25-10-11-26-19-22-16-12-6-2-4-8-14(12)21-17(16)18(24)23(19)15-9-5-3-7-13(15)20/h2-9,21H,10-11H2,1H3
InChIKeyHBEXBLJFWLNHSI-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.74
Rot. Bonds5

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

3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 7501356) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID7501356
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOCCSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F
InChIInChI=1S/C19H16FN3O2S/c1-25-10-11-26-19-22-16-12-6-2-4-8-14(12)21-17(16)18(24)23(19)15-9-5-3-7-13(15)20/h2-9,21H,10-11H2,1H3
InChIKeyHBEXBLJFWLNHSI-UHFFFAOYSA-N
XLogP3.74
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylsulfanyl)-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501379
3-(2-fluorophenyl)-2-(2-oxopropylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501370
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 7501369
3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7200136
3-(2-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816589
3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936296
benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 16816581
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 16816502
methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 16807916
3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816507
2-ethylsulfanyl-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501374
3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501386

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (CID 7501356) is 3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is COCCSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is HBEXBLJFWLNHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-25-10-11-26-19-22-16-12-6-2-4-8-14(12)21-17(16)18(24)23(19)15-9-5-3-7-13(15)20/h2-9,21H,10-11H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 369.42 g/mol, XLogP of 3.74, 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-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 7501356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).