tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

C26H32BNO5 — CID 134819140

IUPACtert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C26H32BNO5/c1-24(2,3)31-23(29)28-16-21(27-32-25(4,5)26(6,7)33-27)20-14-13-19(15-22(20)28)30-17-18-11-9-8-10-12-18/h8-16H,17H2,1-7H3
InChIKeySSWVYKHCASQYMU-UHFFFAOYSA-N
MW449.36 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (PubChem CID 134819140) has the molecular formula C26H32BNO5 and a molecular weight of 449.36 g/mol. Its IUPAC name is tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
PubChem CID134819140
Molecular FormulaC26H32BNO5
Molecular Weight449.36 g/mol
Exact Mass449.24
IUPAC Nametert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C26H32BNO5/c1-24(2,3)31-23(29)28-16-21(27-32-25(4,5)26(6,7)33-27)20-14-13-19(15-22(20)28)30-17-18-11-9-8-10-12-18/h8-16H,17H2,1-7H3
InChIKeySSWVYKHCASQYMU-UHFFFAOYSA-N
XLogP5.30
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556
tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate
CID 134944567
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
CID 149239561
CID 153276556
CID 153276556
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-phenylmethoxy-1-phenylmethoxycarbonylindol-3-yl)propanoic acid
CID 156903357
tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate
CID 10712970
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 58248147
1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
CID 118990940
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 135394964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (CID 134819140) is tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The InChIKey is SSWVYKHCASQYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BNO5/c1-24(2,3)31-23(29)28-16-21(27-32-25(4,5)26(6,7)33-27)20-14-13-19(15-22(20)28)30-17-18-11-9-8-10-12-18/h8-16H,17H2,1-7H3.
What are the key properties of tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate has a molecular weight of 449.36 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 134819140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).