1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione

C21H22BNO4 — CID 112747255

IUPAC1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione
SMILESCC1(C)OB(c2ccccc2CN2C(=O)C(=O)c3ccccc32)OC1(C)C
InChIInChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)16-11-7-5-9-14(16)13-23-17-12-8-6-10-15(17)18(24)19(23)25/h5-12H,13H2,1-4H3
InChIKeyGLXFXYLUWVGBCR-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.72
Rot. Bonds3

About 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione

1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione (PubChem CID 112747255) has the molecular formula C21H22BNO4 and a molecular weight of 363.22 g/mol. Its IUPAC name is 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione
PubChem CID112747255
Molecular FormulaC21H22BNO4
Molecular Weight363.22 g/mol
Exact Mass363.16
IUPAC Name1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione
SMILESCC1(C)OB(c2ccccc2CN2C(=O)C(=O)c3ccccc32)OC1(C)C
InChIInChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)16-11-7-5-9-14(16)13-23-17-12-8-6-10-15(17)18(24)19(23)25/h5-12H,13H2,1-4H3
InChIKeyGLXFXYLUWVGBCR-UHFFFAOYSA-N
XLogP2.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione
CID 139203556
2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
CID 43415538
2-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 2205069
1-(quinolin-8-ylmethyl)indole-2,3-dione
CID 3008305
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748
6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 164650010
1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 3745546
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
CID 164643922
2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-isoindol-1-one
CID 66606460
2-[2-(2-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 103693435
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione (CID 112747255) is 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione is CC1(C)OB(c2ccccc2CN2C(=O)C(=O)c3ccccc32)OC1(C)C.
What is the InChIKey of 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione?
The InChIKey is GLXFXYLUWVGBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)16-11-7-5-9-14(16)13-23-17-12-8-6-10-15(17)18(24)19(23)25/h5-12H,13H2,1-4H3.
What are the key properties of 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione?
1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione has a molecular weight of 363.22 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-2,3-dione is sourced from PubChem (CID 112747255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).