methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol

C16H22BNO4 — CID 147116586

IUPACmethoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol
SMILESCOC(O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
InChIInChI=1S/C16H22BNO4/c1-15(2)16(3,4)22-17(21-15)11-7-6-10-8-13(14(19)20-5)18-12(10)9-11/h6-9,14,18-19H,1-5H3
InChIKeyBNNPSYTZMVPSNF-UHFFFAOYSA-N
MW303.17 g/mol
LogP2.10
Rot. Bonds3

About methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol

methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol (PubChem CID 147116586) has the molecular formula C16H22BNO4 and a molecular weight of 303.17 g/mol. Its IUPAC name is methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol.

Molecular Properties

Compound Namemethoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol
PubChem CID147116586
Molecular FormulaC16H22BNO4
Molecular Weight303.17 g/mol
Exact Mass303.16
IUPAC Namemethoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol
SMILESCOC(O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
InChIInChI=1S/C16H22BNO4/c1-15(2)16(3,4)22-17(21-15)11-7-6-10-8-13(14(19)20-5)18-12(10)9-11/h6-9,14,18-19H,1-5H3
InChIKeyBNNPSYTZMVPSNF-UHFFFAOYSA-N
XLogP2.10
TPSA63.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol?
The IUPAC name of methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol (CID 147116586) is methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol.
What is the SMILES notation for methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol?
The canonical SMILES for methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol is COC(O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.
What is the InChIKey of methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol?
The InChIKey is BNNPSYTZMVPSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO4/c1-15(2)16(3,4)22-17(21-15)11-7-6-10-8-13(14(19)20-5)18-12(10)9-11/h6-9,14,18-19H,1-5H3.
What are the key properties of methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol?
methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol has a molecular weight of 303.17 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol is sourced from PubChem (CID 147116586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).