2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one

C25H23F3N4O2S — CID 4548356

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCC1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H23F3N4O2S/c1-15-9-11-31(12-10-15)20(33)14-35-24-30-21-18-7-2-3-8-19(18)29-22(21)23(34)32(24)17-6-4-5-16(13-17)25(26,27)28/h2-8,13,15,29H,9-12,14H2,1H3
InChIKeyNEGCFHRSHLHWJR-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.24
Rot. Bonds4

About 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 4548356) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID4548356
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCC1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H23F3N4O2S/c1-15-9-11-31(12-10-15)20(33)14-35-24-30-21-18-7-2-3-8-19(18)29-22(21)23(34)32(24)17-6-4-5-16(13-17)25(26,27)28/h2-8,13,15,29H,9-12,14H2,1H3
InChIKeyNEGCFHRSHLHWJR-UHFFFAOYSA-N
XLogP5.24
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 2156318
3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816946
N-(4-chlorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5114685
2-[(2-fluorophenyl)methylsulfanyl]-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5114679
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 3327180
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4165219
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 16816719
3-(4-fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 2156210
ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 4096777
3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816507
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3369629

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one (CID 4548356) is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one is CC1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is NEGCFHRSHLHWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-15-9-11-31(12-10-15)20(33)14-35-24-30-21-18-7-2-3-8-19(18)29-22(21)23(34)32(24)17-6-4-5-16(13-17)25(26,27)28/h2-8,13,15,29H,9-12,14H2,1H3.
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 500.55 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 4548356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).