benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

C22H24BNO4 — CID 135394964

IUPACbenzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC1(C)OB(c2cccc3c2ccn3C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C22H24BNO4/c1-21(2)22(3,4)28-23(27-21)18-11-8-12-19-17(18)13-14-24(19)20(25)26-15-16-9-6-5-7-10-16/h5-14H,15H2,1-4H3
InChIKeyGIDWTSJREFSGBV-UHFFFAOYSA-N
MW377.25 g/mol
LogP4.13
Rot. Bonds3

About benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (PubChem CID 135394964) has the molecular formula C22H24BNO4 and a molecular weight of 377.25 g/mol. Its IUPAC name is benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
PubChem CID135394964
Molecular FormulaC22H24BNO4
Molecular Weight377.25 g/mol
Exact Mass377.18
IUPAC Namebenzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC1(C)OB(c2cccc3c2ccn3C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C22H24BNO4/c1-21(2)22(3,4)28-23(27-21)18-11-8-12-19-17(18)13-14-24(19)20(25)26-15-16-9-6-5-7-10-16/h5-14H,15H2,1-4H3
InChIKeyGIDWTSJREFSGBV-UHFFFAOYSA-N
XLogP4.13
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The IUPAC name of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (CID 135394964) is benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.
What is the SMILES notation for benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The canonical SMILES for benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is CC1(C)OB(c2cccc3c2ccn3C(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The InChIKey is GIDWTSJREFSGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BNO4/c1-21(2)22(3,4)28-23(27-21)18-11-8-12-19-17(18)13-14-24(19)20(25)26-15-16-9-6-5-7-10-16/h5-14H,15H2,1-4H3.
What are the key properties of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate has a molecular weight of 377.25 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 135394964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).