3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one

C22H19FN4O2S — CID 16816507

IUPAC3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)N1CCCC1
InChIInChI=1S/C22H19FN4O2S/c23-15-8-2-4-10-17(15)27-21(29)20-19(14-7-1-3-9-16(14)24-20)25-22(27)30-13-18(28)26-11-5-6-12-26/h1-4,7-10,24H,5-6,11-13H2
InChIKeyUMMOGPLZNWITGT-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.72
Rot. Bonds4

About 3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one

3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 16816507) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID16816507
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)N1CCCC1
InChIInChI=1S/C22H19FN4O2S/c23-15-8-2-4-10-17(15)27-21(29)20-19(14-7-1-3-9-16(14)24-20)25-22(27)30-13-18(28)26-11-5-6-12-26/h1-4,7-10,24H,5-6,11-13H2
InChIKeyUMMOGPLZNWITGT-UHFFFAOYSA-N
XLogP3.72
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 7501369
3-(2-fluorophenyl)-2-(2-oxopropylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501370
3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7200136
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 16816719
3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501479
3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 2156210
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
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
ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 4096777
3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501356

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one (CID 16816507) is 3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one is O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)N1CCCC1.
What is the InChIKey of 3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is UMMOGPLZNWITGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c23-15-8-2-4-10-17(15)27-21(29)20-19(14-7-1-3-9-16(14)24-20)25-22(27)30-13-18(28)26-11-5-6-12-26/h1-4,7-10,24H,5-6,11-13H2.
What are the key properties of 3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 422.49 g/mol, XLogP of 3.72, 4 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-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 16816507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).