benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate

C35H26FNO3 — CID 156879343

IUPACbenzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2cn(-c3ccc(F)cc3)c3cccc(OCc4ccccc4)c23)cc1
InChIInChI=1S/C35H26FNO3/c36-29-18-20-30(21-19-29)37-22-31(34-32(37)12-7-13-33(34)39-23-25-8-3-1-4-9-25)27-14-16-28(17-15-27)35(38)40-24-26-10-5-2-6-11-26/h1-22H,23-24H2
InChIKeyVTYMDLVANBEOKI-UHFFFAOYSA-N
MW527.60 g/mol
LogP8.37
Rot. Bonds8

About benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate

benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate (PubChem CID 156879343) has the molecular formula C35H26FNO3 and a molecular weight of 527.60 g/mol. Its IUPAC name is benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate
PubChem CID156879343
Molecular FormulaC35H26FNO3
Molecular Weight527.60 g/mol
Exact Mass527.19
IUPAC Namebenzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2cn(-c3ccc(F)cc3)c3cccc(OCc4ccccc4)c23)cc1
InChIInChI=1S/C35H26FNO3/c36-29-18-20-30(21-19-29)37-22-31(34-32(37)12-7-13-33(34)39-23-25-8-3-1-4-9-25)27-14-16-28(17-15-27)35(38)40-24-26-10-5-2-6-11-26/h1-22H,23-24H2
InChIKeyVTYMDLVANBEOKI-UHFFFAOYSA-N
XLogP8.37
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate?
The IUPAC name of benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate (CID 156879343) is benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate.
What is the SMILES notation for benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate?
The canonical SMILES for benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate is O=C(OCc1ccccc1)c1ccc(-c2cn(-c3ccc(F)cc3)c3cccc(OCc4ccccc4)c23)cc1.
What is the InChIKey of benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate?
The InChIKey is VTYMDLVANBEOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FNO3/c36-29-18-20-30(21-19-29)37-22-31(34-32(37)12-7-13-33(34)39-23-25-8-3-1-4-9-25)27-14-16-28(17-15-27)35(38)40-24-26-10-5-2-6-11-26/h1-22H,23-24H2.
What are the key properties of benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate?
benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate has a molecular weight of 527.60 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoate is sourced from PubChem (CID 156879343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).