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

C24H15ClF3N3OS — CID 4165219

IUPAC3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2cccc(C(F)(F)F)c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H15ClF3N3OS/c25-16-7-4-8-17(12-16)31-22(32)21-20(18-9-1-2-10-19(18)29-21)30-23(31)33-13-14-5-3-6-15(11-14)24(26,27)28/h1-12,29H,13H2
InChIKeyOGCPCNNOQVJQEW-UHFFFAOYSA-N
MW485.92 g/mol
LogP6.83
Rot. Bonds4

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

3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 4165219) has the molecular formula C24H15ClF3N3OS and a molecular weight of 485.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID4165219
Molecular FormulaC24H15ClF3N3OS
Molecular Weight485.92 g/mol
Exact Mass485.06
IUPAC Name3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2cccc(C(F)(F)F)c2)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H15ClF3N3OS/c25-16-7-4-8-17(12-16)31-22(32)21-20(18-9-1-2-10-19(18)29-21)30-23(31)33-13-14-5-3-6-15(11-14)24(26,27)28/h1-12,29H,13H2
InChIKeyOGCPCNNOQVJQEW-UHFFFAOYSA-N
XLogP6.83
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5098691
3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 3604411
2-[(2-fluorophenyl)methylsulfanyl]-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5114679
3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4580540
N-(4-chlorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5114685
ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 2156318
2-[(3-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936331
3-[4-(trifluoromethoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936341
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4548356
2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 4171504
2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4173785

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (CID 4165219) is 3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2nc(SCc2cccc(C(F)(F)F)c2)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is OGCPCNNOQVJQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3OS/c25-16-7-4-8-17(12-16)31-22(32)21-20(18-9-1-2-10-19(18)29-21)30-23(31)33-13-14-5-3-6-15(11-14)24(26,27)28/h1-12,29H,13H2.
What are the key properties of 3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 485.92 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 4165219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).