tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate

C26H24BrNO3 — CID 142453983

IUPACtert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2ccc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C26H24BrNO3/c1-26(2,3)31-25(29)19-11-9-18(10-12-19)17-28-14-13-22-23(27)15-21(16-24(22)28)30-20-7-5-4-6-8-20/h4-16H,17H2,1-3H3
InChIKeyWIZKFPAJPYKNKJ-UHFFFAOYSA-N
MW478.39 g/mol
LogP7.20
Rot. Bonds5

About tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate

tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate (PubChem CID 142453983) has the molecular formula C26H24BrNO3 and a molecular weight of 478.39 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate
PubChem CID142453983
Molecular FormulaC26H24BrNO3
Molecular Weight478.39 g/mol
Exact Mass477.09
IUPAC Nametert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cn2ccc3c(Br)cc(Oc4ccccc4)cc32)cc1
InChIInChI=1S/C26H24BrNO3/c1-26(2,3)31-25(29)19-11-9-18(10-12-19)17-28-14-13-22-23(27)15-21(16-24(22)28)30-20-7-5-4-6-8-20/h4-16H,17H2,1-3H3
InChIKeyWIZKFPAJPYKNKJ-UHFFFAOYSA-N
XLogP7.20
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate?
The IUPAC name of tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate (CID 142453983) is tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate?
The canonical SMILES for tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate is CC(C)(C)OC(=O)c1ccc(Cn2ccc3c(Br)cc(Oc4ccccc4)cc32)cc1.
What is the InChIKey of tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate?
The InChIKey is WIZKFPAJPYKNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO3/c1-26(2,3)31-25(29)19-11-9-18(10-12-19)17-28-14-13-22-23(27)15-21(16-24(22)28)30-20-7-5-4-6-8-20/h4-16H,17H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate?
tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate has a molecular weight of 478.39 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-6-phenoxyindol-1-yl)methyl]benzoate is sourced from PubChem (CID 142453983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).