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

C26H20F3N3O2S — CID 3604411

IUPAC3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCCOc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C26H20F3N3O2S/c1-2-34-19-12-10-18(11-13-19)32-24(33)23-22(20-8-3-4-9-21(20)30-23)31-25(32)35-15-16-6-5-7-17(14-16)26(27,28)29/h3-14,30H,2,15H2,1H3
InChIKeyGWGQPXQYMHISQK-UHFFFAOYSA-N
MW495.53 g/mol
LogP6.58
Rot. Bonds6

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

3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 3604411) has the molecular formula C26H20F3N3O2S and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID3604411
Molecular FormulaC26H20F3N3O2S
Molecular Weight495.53 g/mol
Exact Mass495.12
IUPAC Name3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCCOc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C26H20F3N3O2S/c1-2-34-19-12-10-18(11-13-19)32-24(33)23-22(20-8-3-4-9-21(20)30-23)31-25(32)35-15-16-6-5-7-17(14-16)26(27,28)29/h3-14,30H,2,15H2,1H3
InChIKeyGWGQPXQYMHISQK-UHFFFAOYSA-N
XLogP6.58
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5098691
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3369629
3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4165219
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-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 2156197
3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4580540
ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 2156318
2-[(4-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936332
2-[(2-fluorophenyl)methylsulfanyl]-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5114679
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 2156177

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (CID 3604411) is 3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is CCOc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3c([nH]c4ccccc43)c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is GWGQPXQYMHISQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O2S/c1-2-34-19-12-10-18(11-13-19)32-24(33)23-22(20-8-3-4-9-21(20)30-23)31-25(32)35-15-16-6-5-7-17(14-16)26(27,28)29/h3-14,30H,2,15H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?
3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 495.53 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 3604411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).