tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate

C23H25NO4 — CID 118322237

IUPACtert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C23H25NO4/c1-16(25)20-13-24(14-22(26)28-23(2,3)4)21-12-18(10-11-19(20)21)27-15-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3
InChIKeyIVNPONBOSYJIOY-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.76
Rot. Bonds6

About tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate

tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate (PubChem CID 118322237) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate
PubChem CID118322237
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Nametert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C23H25NO4/c1-16(25)20-13-24(14-22(26)28-23(2,3)4)21-12-18(10-11-19(20)21)27-15-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3
InChIKeyIVNPONBOSYJIOY-UHFFFAOYSA-N
XLogP4.76
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate (CID 118322237) is tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate is CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate?
The InChIKey is IVNPONBOSYJIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16(25)20-13-24(14-22(26)28-23(2,3)4)21-12-18(10-11-19(20)21)27-15-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3.
What are the key properties of tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate?
tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate has a molecular weight of 379.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate is sourced from PubChem (CID 118322237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).