3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid

C21H28BNO6 — CID 153409459

IUPAC3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Cc1cn(C(=O)O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C21H28BNO6/c1-19(2,3)27-17(24)10-13-12-23(18(25)26)16-9-8-14(11-15(13)16)22-28-20(4,5)21(6,7)29-22/h8-9,11-12H,10H2,1-7H3,(H,25,26)
InChIKeyNCSHRTYCRDIZHV-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.35
Rot. Bonds3

About 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid

3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid (PubChem CID 153409459) has the molecular formula C21H28BNO6 and a molecular weight of 401.27 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
PubChem CID153409459
Molecular FormulaC21H28BNO6
Molecular Weight401.27 g/mol
Exact Mass401.20
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Cc1cn(C(=O)O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C21H28BNO6/c1-19(2,3)27-17(24)10-13-12-23(18(25)26)16-9-8-14(11-15(13)16)22-28-20(4,5)21(6,7)29-22/h8-9,11-12H,10H2,1-7H3,(H,25,26)
InChIKeyNCSHRTYCRDIZHV-UHFFFAOYSA-N
XLogP3.35
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
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-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 155662468
tert-butyl 3-(cyclopropanecarbonylamino)-5-hydroxyindole-1-carboxylate;tert-butyl 3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 175853844
tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
CID 140747680
3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylic acid
CID 174051367
tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 167467809
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate
CID 146676052
tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
CID 59354128
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
CID 11961363
tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate
CID 140780062

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid (CID 153409459) is 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid is CC(C)(C)OC(=O)Cc1cn(C(=O)O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid?
The InChIKey is NCSHRTYCRDIZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO6/c1-19(2,3)27-17(24)10-13-12-23(18(25)26)16-9-8-14(11-15(13)16)22-28-20(4,5)21(6,7)29-22/h8-9,11-12H,10H2,1-7H3,(H,25,26).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid?
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid has a molecular weight of 401.27 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid is sourced from PubChem (CID 153409459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).