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

C17H22BNO4 — CID 21111505

IUPACethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2[nH]1
InChIInChI=1S/C17H22BNO4/c1-6-21-15(20)14-10-11-9-12(7-8-13(11)19-14)18-22-16(2,3)17(4,5)23-18/h7-10,19H,6H2,1-5H3
InChIKeyBFNARGGMOBETDJ-UHFFFAOYSA-N
MW315.18 g/mol
LogP2.64
Rot. Bonds3

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

ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate (PubChem CID 21111505) has the molecular formula C17H22BNO4 and a molecular weight of 315.18 g/mol. Its IUPAC name is ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
PubChem CID21111505
Molecular FormulaC17H22BNO4
Molecular Weight315.18 g/mol
Exact Mass315.16
IUPAC Nameethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2[nH]1
InChIInChI=1S/C17H22BNO4/c1-6-21-15(20)14-10-11-9-12(7-8-13(11)19-14)18-22-16(2,3)17(4,5)23-18/h7-10,19H,6H2,1-5H3
InChIKeyBFNARGGMOBETDJ-UHFFFAOYSA-N
XLogP2.64
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
CID 11522800
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate
CID 123951547
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
CID 146012562
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-(4-fluorophenoxy)-1H-indole-2-carboxylate
CID 172554681
ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate
CID 10247192
ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
CID 68719600

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate (CID 21111505) is ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2[nH]1.
What is the InChIKey of ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?
The InChIKey is BFNARGGMOBETDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO4/c1-6-21-15(20)14-10-11-9-12(7-8-13(11)19-14)18-22-16(2,3)17(4,5)23-18/h7-10,19H,6H2,1-5H3.
What are the key properties of ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate has a molecular weight of 315.18 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 21111505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).