9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one

C25H24F3N5O2 — CID 170721985

IUPAC9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1cccc2[nH]c3c(=O)n(CCC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cnc3c12
InChIInChI=1S/C25H24F3N5O2/c1-16-4-2-7-19-21(16)22-23(30-19)24(35)33(15-29-22)9-8-20(34)32-12-10-31(11-13-32)18-6-3-5-17(14-18)25(26,27)28/h2-7,14-15,30H,8-13H2,1H3
InChIKeyKRBKPTFUSNEGSA-UHFFFAOYSA-N
MW483.49 g/mol
LogP3.94
Rot. Bonds4

About 9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one

9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 170721985) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID170721985
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1cccc2[nH]c3c(=O)n(CCC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cnc3c12
InChIInChI=1S/C25H24F3N5O2/c1-16-4-2-7-19-21(16)22-23(30-19)24(35)33(15-29-22)9-8-20(34)32-12-10-31(11-13-32)18-6-3-5-17(14-18)25(26,27)28/h2-7,14-15,30H,8-13H2,1H3
InChIKeyKRBKPTFUSNEGSA-UHFFFAOYSA-N
XLogP3.94
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one
CID 45499850
8-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 170721959
3-[3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 170722065
3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 30848757
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 45499865
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 170722034
6-(4-methylphenyl)-2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
CID 16885771
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide
CID 170722062
3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 31482926
3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4807104
12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893601

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one (CID 170721985) is 9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one is Cc1cccc2[nH]c3c(=O)n(CCC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cnc3c12.
What is the InChIKey of 9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is KRBKPTFUSNEGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-16-4-2-7-19-21(16)22-23(30-19)24(35)33(15-29-22)9-8-20(34)32-12-10-31(11-13-32)18-6-3-5-17(14-18)25(26,27)28/h2-7,14-15,30H,8-13H2,1H3.
What are the key properties of 9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one?
9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 483.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 170721985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).