methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate

C30H20F5NO3 — CID 156878425

IUPACmethyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)c(F)c3)c3cccc(OCc4ccccc4)c23)cc1
InChIInChI=1S/C30H20F5NO3/c1-38-29(37)20-12-10-19(11-13-20)26-27-24(8-5-9-25(27)39-17-18-6-3-2-4-7-18)36(28(26)30(33,34)35)21-14-15-22(31)23(32)16-21/h2-16H,17H2,1H3
InChIKeyDAMPAEJDKVXTQN-UHFFFAOYSA-N
MW537.48 g/mol
LogP7.96
Rot. Bonds6

About methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate

methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate (PubChem CID 156878425) has the molecular formula C30H20F5NO3 and a molecular weight of 537.48 g/mol. Its IUPAC name is methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
PubChem CID156878425
Molecular FormulaC30H20F5NO3
Molecular Weight537.48 g/mol
Exact Mass537.14
IUPAC Namemethyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)c(F)c3)c3cccc(OCc4ccccc4)c23)cc1
InChIInChI=1S/C30H20F5NO3/c1-38-29(37)20-12-10-19(11-13-20)26-27-24(8-5-9-25(27)39-17-18-6-3-2-4-7-18)36(28(26)30(33,34)35)21-14-15-22(31)23(32)16-21/h2-16H,17H2,1H3
InChIKeyDAMPAEJDKVXTQN-UHFFFAOYSA-N
XLogP7.96
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.48
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate 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

2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid
CID 156878987
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878621
4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878382
methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride
CID 166558910
methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156878625
4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398566
4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398700
4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal
CID 156878439
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
CID 154453271
methyl 6-fluoro-5-phenylmethoxypyridine-3-carboxylate
CID 164892253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate?
The IUPAC name of methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate (CID 156878425) is methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate is COC(=O)c1ccc(-c2c(C(F)(F)F)n(-c3ccc(F)c(F)c3)c3cccc(OCc4ccccc4)c23)cc1.
What is the InChIKey of methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate?
The InChIKey is DAMPAEJDKVXTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F5NO3/c1-38-29(37)20-12-10-19(11-13-20)26-27-24(8-5-9-25(27)39-17-18-6-3-2-4-7-18)36(28(26)30(33,34)35)21-14-15-22(31)23(32)16-21/h2-16H,17H2,1H3.
What are the key properties of methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate?
methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate has a molecular weight of 537.48 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate is sourced from PubChem (CID 156878425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).