tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate

C21H23NO4 — CID 58020630

IUPACtert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
SMILESCOc1c(OCc2ccccc2)ccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(23)22-13-12-16-17(22)10-11-18(19(16)24-4)25-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3
InChIKeyULZPOAISNCULJG-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate

tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate (PubChem CID 58020630) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
PubChem CID58020630
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nametert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
SMILESCOc1c(OCc2ccccc2)ccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(23)22-13-12-16-17(22)10-11-18(19(16)24-4)25-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3
InChIKeyULZPOAISNCULJG-UHFFFAOYSA-N
XLogP5.01
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-bromo-7-phenylmethoxyindole-1-carboxylate
CID 171703218
tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate
CID 44717060
tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate
CID 18550955
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
CID 58021003
1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate
CID 162405567
tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
CID 164888188
tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
CID 23544628
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
tert-butyl 4-propylindole-1-carboxylate
CID 70451339
tert-butyl 4-isocyanoindole-1-carboxylate
CID 58559213
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
CID 133063423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate (CID 58020630) is tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate is COc1c(OCc2ccccc2)ccc2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate?
The InChIKey is ULZPOAISNCULJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)26-20(23)22-13-12-16-17(22)10-11-18(19(16)24-4)25-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate?
tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 58020630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).