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

C24H15F4N3O2S — CID 43936331

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2cccc(F)c2)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H15F4N3O2S/c25-15-5-3-4-14(12-15)13-34-23-30-20-18-6-1-2-7-19(18)29-21(20)22(32)31(23)16-8-10-17(11-9-16)33-24(26,27)28/h1-12,29H,13H2
InChIKeyPKPCNFCFOHBOJV-UHFFFAOYSA-N
MW485.46 g/mol
LogP6.20
Rot. Bonds5

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

2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 43936331) has the molecular formula C24H15F4N3O2S and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID43936331
Molecular FormulaC24H15F4N3O2S
Molecular Weight485.46 g/mol
Exact Mass485.08
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2cccc(F)c2)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H15F4N3O2S/c25-15-5-3-4-14(12-15)13-34-23-30-20-18-6-1-2-7-19(18)29-21(20)22(32)31(23)16-8-10-17(11-9-16)33-24(26,27)28/h1-12,29H,13H2
InChIKeyPKPCNFCFOHBOJV-UHFFFAOYSA-N
XLogP6.20
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 56.20
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-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936341
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
3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4165219
N-(3,4-dichlorophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936195
3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4580540

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one (CID 43936331) is 2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2nc(SCc2cccc(F)c2)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is PKPCNFCFOHBOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N3O2S/c25-15-5-3-4-14(12-15)13-34-23-30-20-18-6-1-2-7-19(18)29-21(20)22(32)31(23)16-8-10-17(11-9-16)33-24(26,27)28/h1-12,29H,13H2.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 485.46 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 43936331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).