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

C24H16F3N3OS — CID 4580540

IUPAC3-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-c1ccccc1
InChIInChI=1S/C24H16F3N3OS/c25-24(26,27)16-12-10-15(11-13-16)14-32-23-29-20-18-8-4-5-9-19(18)28-21(20)22(31)30(23)17-6-2-1-3-7-17/h1-13,28H,14H2
InChIKeyNNIDIJKNKWYTPS-UHFFFAOYSA-N
MW451.47 g/mol
LogP6.18
Rot. Bonds4

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

3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 4580540) has the molecular formula C24H16F3N3OS and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID4580540
Molecular FormulaC24H16F3N3OS
Molecular Weight451.47 g/mol
Exact Mass451.10
IUPAC Name3-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-c1ccccc1
InChIInChI=1S/C24H16F3N3OS/c25-24(26,27)16-12-10-15(11-13-16)14-32-23-29-20-18-8-4-5-9-19(18)28-21(20)22(31)30(23)17-6-2-1-3-7-17/h1-13,28H,14H2
InChIKeyNNIDIJKNKWYTPS-UHFFFAOYSA-N
XLogP6.18
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936341
2-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one
CID 3329260
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4165219
3-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5098691
2-[(4-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936332
3-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 23875234
2-[(2-fluorophenyl)methylsulfanyl]-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5114679
2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 4171504
3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 3604411
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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (CID 4580540) is 3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-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-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is NNIDIJKNKWYTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3OS/c25-24(26,27)16-12-10-15(11-13-16)14-32-23-29-20-18-8-4-5-9-19(18)28-21(20)22(31)30(23)17-6-2-1-3-7-17/h1-13,28H,14H2.
What are the key properties of 3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 451.47 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 4580540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).