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

C25H15F6N3O2S — CID 43936341

IUPAC3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccc(C(F)(F)F)cc2)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H15F6N3O2S/c26-24(27,28)15-7-5-14(6-8-15)13-37-23-33-20-18-3-1-2-4-19(18)32-21(20)22(35)34(23)16-9-11-17(12-10-16)36-25(29,30)31/h1-12,32H,13H2
InChIKeyKHXZYRYNJXNOKK-UHFFFAOYSA-N
MW535.47 g/mol
LogP7.08
Rot. Bonds5

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

3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 43936341) has the molecular formula C25H15F6N3O2S and a molecular weight of 535.47 g/mol. Its IUPAC name is 3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID43936341
Molecular FormulaC25H15F6N3O2S
Molecular Weight535.47 g/mol
Exact Mass535.08
IUPAC Name3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2ccc(C(F)(F)F)cc2)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H15F6N3O2S/c26-24(27,28)15-7-5-14(6-8-15)13-37-23-33-20-18-3-1-2-4-19(18)32-21(20)22(35)34(23)16-9-11-17(12-10-16)36-25(29,30)31/h1-12,32H,13H2
InChIKeyKHXZYRYNJXNOKK-UHFFFAOYSA-N
XLogP7.08
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936332
3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4580540
2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936331
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 27568050
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 3604411
3-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5098691
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 16816719
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16816706
2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936323
2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one
CID 3329260
3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 23875234

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (CID 43936341) is 3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2nc(SCc2ccc(C(F)(F)F)cc2)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is KHXZYRYNJXNOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6N3O2S/c26-24(27,28)15-7-5-14(6-8-15)13-37-23-33-20-18-3-1-2-4-19(18)32-21(20)22(35)34(23)16-9-11-17(12-10-16)36-25(29,30)31/h1-12,32H,13H2.
What are the key properties of 3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 535.47 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 43936341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).