3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one

C28H24F3N3O3 — CID 53026419

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c4ccccc4n(Cc4cccc(C(F)(F)F)c4)c3c2=O)cc1OC
InChIInChI=1S/C28H24F3N3O3/c1-36-23-11-10-18(15-24(23)37-2)12-13-33-17-32-25-21-8-3-4-9-22(21)34(26(25)27(33)35)16-19-6-5-7-20(14-19)28(29,30)31/h3-11,14-15,17H,12-13,16H2,1-2H3
InChIKeyLPIFWRDNQBYLOI-UHFFFAOYSA-N
MW507.51 g/mol
LogP5.68
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one (PubChem CID 53026419) has the molecular formula C28H24F3N3O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
PubChem CID53026419
Molecular FormulaC28H24F3N3O3
Molecular Weight507.51 g/mol
Exact Mass507.18
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(CCn2cnc3c4ccccc4n(Cc4cccc(C(F)(F)F)c4)c3c2=O)cc1OC
InChIInChI=1S/C28H24F3N3O3/c1-36-23-11-10-18(15-24(23)37-2)12-13-33-17-32-25-21-8-3-4-9-22(21)34(26(25)27(33)35)16-19-6-5-7-20(14-19)28(29,30)31/h3-11,14-15,17H,12-13,16H2,1-2H3
InChIKeyLPIFWRDNQBYLOI-UHFFFAOYSA-N
XLogP5.68
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]pyrimido[5,4-b]indol-4-one
CID 53026415
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026420
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026416
3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026604
5-[(3-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026503
5-[(2-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoropyrimido[5,4-b]indol-4-one
CID 53026492
5-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026380
5-benzyl-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026427
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026390
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 27444693
8-methyl-3-[(1S)-1-phenylethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one
CID 93056198
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879791

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one (CID 53026419) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one is COc1ccc(CCn2cnc3c4ccccc4n(Cc4cccc(C(F)(F)F)c4)c3c2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is LPIFWRDNQBYLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O3/c1-36-23-11-10-18(15-24(23)37-2)12-13-33-17-32-25-21-8-3-4-9-22(21)34(26(25)27(33)35)16-19-6-5-7-20(14-19)28(29,30)31/h3-11,14-15,17H,12-13,16H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 507.51 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 53026419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).