methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate

C31H27F5N4O3 — CID 167504816

IUPACmethyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4CNCC(F)(F)F)ccc3F)[nH]2)c1
InChIInChI=1S/C31H27F5N4O3/c1-42-28(41)8-5-18-3-2-4-19(11-18)12-20-15-39-30(40-20)23-13-21(6-7-25(23)32)43-29-24(16-37-17-31(34,35)36)22-9-10-38-27(22)14-26(29)33/h2-4,6-7,9-11,13-15,37-38H,5,8,12,16-17H2,1H3,(H,39,40)
InChIKeySQOAQKQXSCOXFI-UHFFFAOYSA-N
MW598.57 g/mol
LogP6.98
Rot. Bonds11

About methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate

methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate (PubChem CID 167504816) has the molecular formula C31H27F5N4O3 and a molecular weight of 598.57 g/mol. Its IUPAC name is methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate
PubChem CID167504816
Molecular FormulaC31H27F5N4O3
Molecular Weight598.57 g/mol
Exact Mass598.20
IUPAC Namemethyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4CNCC(F)(F)F)ccc3F)[nH]2)c1
InChIInChI=1S/C31H27F5N4O3/c1-42-28(41)8-5-18-3-2-4-19(11-18)12-20-15-39-30(40-20)23-13-21(6-7-25(23)32)43-29-24(16-37-17-31(34,35)36)22-9-10-38-27(22)14-26(29)33/h2-4,6-7,9-11,13-15,37-38H,5,8,12,16-17H2,1H3,(H,39,40)
InChIKeySQOAQKQXSCOXFI-UHFFFAOYSA-N
XLogP6.98
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate 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

3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanal
CID 167504973
3-[2-chloro-3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoic acid
CID 167505450
3-[3-[2-[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]propan-2-yl]phenyl]propanoic acid
CID 167505154
ethyl 3-[5-[3-[5-(5,5-difluorohexan-2-yl)-1H-imidazol-2-yl]-4-fluorophenoxy]-6-fluoro-1H-indol-4-yl]propanoate
CID 171078100
3-[6-fluoro-5-[4-fluoro-3-[5-(2-phenylpropan-2-yl)-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]propanoic acid
CID 167504399
ethyl 3-[3-[5-acetyloxy-2-[2-[2-fluoro-5-[[6-fluoro-4-(2-methylprop-2-enylsulfanylmethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]pentan-2-yl]phenyl]propanoate
CID 171076755
3-[3-[[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-methoxymethyl]phenyl]propanoic acid
CID 167505021
3-[3-[1-[2-[5-[(4-ethylsulfonyl-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]-1-hydroxyethyl]phenyl]propanoic acid
CID 167505644
3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid
CID 167504997
methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate
CID 167505015
3-[3-[(2S,4S)-4-[2-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-2-methyloxan-4-yl]phenyl]propanoic acid
CID 167505680
2-[6-fluoro-5-[4-fluoro-3-[5-[8-hydroxy-2-(3-iodophenyl)-9-(methylamino)nonan-2-yl]-1H-imidazol-2-yl]phenoxy]-1H-indol-4-yl]acetic acid
CID 171079369

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate (CID 167504816) is methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate is COC(=O)CCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4CNCC(F)(F)F)ccc3F)[nH]2)c1.
What is the InChIKey of methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate?
The InChIKey is SQOAQKQXSCOXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F5N4O3/c1-42-28(41)8-5-18-3-2-4-19(11-18)12-20-15-39-30(40-20)23-13-21(6-7-25(23)32)43-29-24(16-37-17-31(34,35)36)22-9-10-38-27(22)14-26(29)33/h2-4,6-7,9-11,13-15,37-38H,5,8,12,16-17H2,1H3,(H,39,40).
What are the key properties of methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate?
methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate has a molecular weight of 598.57 g/mol, XLogP of 6.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[2-[2-fluoro-5-[[6-fluoro-4-[(2,2,2-trifluoroethylamino)methyl]-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 167504816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).