methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate

C35H32FNO4 — CID 156877219

IUPACmethyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(OCc4ccccc4)cc23)cc1
InChIInChI=1S/C35H32FNO4/c1-23-20-28(12-14-31(23)36)37-32-15-13-29(41-22-24-6-4-3-5-7-24)21-30(32)33(34(37)26-16-18-40-19-17-26)25-8-10-27(11-9-25)35(38)39-2/h3-15,20-21,26H,16-19,22H2,1-2H3
InChIKeyHXZVTHLGPBHFQF-UHFFFAOYSA-N
MW549.64 g/mol
LogP8.00
Rot. Bonds7

About methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate

methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate (PubChem CID 156877219) has the molecular formula C35H32FNO4 and a molecular weight of 549.64 g/mol. Its IUPAC name is methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate
PubChem CID156877219
Molecular FormulaC35H32FNO4
Molecular Weight549.64 g/mol
Exact Mass549.23
IUPAC Namemethyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(OCc4ccccc4)cc23)cc1
InChIInChI=1S/C35H32FNO4/c1-23-20-28(12-14-31(23)36)37-32-15-13-29(41-22-24-6-4-3-5-7-24)21-30(32)33(34(37)26-16-18-40-19-17-26)25-8-10-27(11-9-25)35(38)39-2/h3-15,20-21,26H,16-19,22H2,1-2H3
InChIKeyHXZVTHLGPBHFQF-UHFFFAOYSA-N
XLogP8.00
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate?
The IUPAC name of methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate (CID 156877219) is methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate is COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(OCc4ccccc4)cc23)cc1.
What is the InChIKey of methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate?
The InChIKey is HXZVTHLGPBHFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FNO4/c1-23-20-28(12-14-31(23)36)37-32-15-13-29(41-22-24-6-4-3-5-7-24)21-30(32)33(34(37)26-16-18-40-19-17-26)25-8-10-27(11-9-25)35(38)39-2/h3-15,20-21,26H,16-19,22H2,1-2H3.
What are the key properties of methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate?
methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate has a molecular weight of 549.64 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate is sourced from PubChem (CID 156877219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).