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

C23H15F2N3OS — CID 5214982

IUPAC3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccc(F)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H15F2N3OS/c24-15-7-5-14(6-8-15)13-30-23-27-20-18-3-1-2-4-19(18)26-21(20)22(29)28(23)17-11-9-16(25)10-12-17/h1-12,26H,13H2
InChIKeyOSARGKIKWBXUEU-UHFFFAOYSA-N
MW419.46 g/mol
LogP5.44
Rot. Bonds4

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

3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 5214982) has the molecular formula C23H15F2N3OS and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID5214982
Molecular FormulaC23H15F2N3OS
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccc(F)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C23H15F2N3OS/c24-15-7-5-14(6-8-15)13-30-23-27-20-18-3-1-2-4-19(18)26-21(20)22(29)28(23)17-11-9-16(25)10-12-17/h1-12,26H,13H2
InChIKeyOSARGKIKWBXUEU-UHFFFAOYSA-N
XLogP5.44
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936332
2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one
CID 3329260
3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4580540
3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 23875234
2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 4171504
3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936341
2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936331
2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 27396599
N-(2-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156218
3-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5098691
3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 2156197
3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4286542

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (CID 5214982) is 3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2nc(SCc2ccc(F)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is OSARGKIKWBXUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3OS/c24-15-7-5-14(6-8-15)13-30-23-27-20-18-3-1-2-4-19(18)26-21(20)22(29)28(23)17-11-9-16(25)10-12-17/h1-12,26H,13H2.
What are the key properties of 3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 419.46 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 5214982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).