3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one

C22H19FN4O3S — CID 2156210

IUPAC3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C22H19FN4O3S/c23-14-5-7-15(8-6-14)27-21(29)20-19(16-3-1-2-4-17(16)24-20)25-22(27)31-13-18(28)26-9-11-30-12-10-26/h1-8,24H,9-13H2
InChIKeyGKTOOJOXMQVZOL-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.96
Rot. Bonds4

About 3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one

3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 2156210) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID2156210
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C22H19FN4O3S/c23-14-5-7-15(8-6-14)27-21(29)20-19(16-3-1-2-4-17(16)24-20)25-22(27)31-13-18(28)26-9-11-30-12-10-26/h1-8,24H,9-13H2
InChIKeyGKTOOJOXMQVZOL-UHFFFAOYSA-N
XLogP2.96
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one with MolForge

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Related Compounds

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-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816507
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 16816719
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
N-(2-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156218
N-cyclohexyl-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156226
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156253
3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816946
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4548356
N-(4-fluorophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156326
3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501479
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 27568050

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one (CID 2156210) is 3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one is O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is GKTOOJOXMQVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c23-14-5-7-15(8-6-14)27-21(29)20-19(16-3-1-2-4-17(16)24-20)25-22(27)31-13-18(28)26-9-11-30-12-10-26/h1-8,24H,9-13H2.
What are the key properties of 3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one?
3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 438.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 2156210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).