tert-butyl 5-phenylmethoxyindole-1-carboxylate

C20H21NO3 — CID 10663688

IUPACtert-butyl 5-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C20H21NO3/c1-20(2,3)24-19(22)21-12-11-16-13-17(9-10-18(16)21)23-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeyYCFZVONIZHVXGU-UHFFFAOYSA-N
MW323.39 g/mol
LogP5.00
Rot. Bonds3

About tert-butyl 5-phenylmethoxyindole-1-carboxylate

tert-butyl 5-phenylmethoxyindole-1-carboxylate (PubChem CID 10663688) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl 5-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-phenylmethoxyindole-1-carboxylate
PubChem CID10663688
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 5-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C20H21NO3/c1-20(2,3)24-19(22)21-12-11-16-13-17(9-10-18(16)21)23-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeyYCFZVONIZHVXGU-UHFFFAOYSA-N
XLogP5.00
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.39
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 5-phenylmethoxyindole-1-carboxylate (CID 10663688) is tert-butyl 5-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-phenylmethoxyindole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of tert-butyl 5-phenylmethoxyindole-1-carboxylate?
The InChIKey is YCFZVONIZHVXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-20(2,3)24-19(22)21-12-11-16-13-17(9-10-18(16)21)23-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl 5-phenylmethoxyindole-1-carboxylate?
tert-butyl 5-phenylmethoxyindole-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 10663688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).