7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione

C17H20BNO5 — CID 170802105

IUPAC7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
SMILESCC1(C)OB(C(=Cc2cccc3c2NC(=O)C3=O)CO)OC1(C)C
InChIInChI=1S/C17H20BNO5/c1-16(2)17(3,4)24-18(23-16)11(9-20)8-10-6-5-7-12-13(10)19-15(22)14(12)21/h5-8,20H,9H2,1-4H3,(H,19,21,22)
InChIKeyVDLKUIJCSUFLCY-UHFFFAOYSA-N
MW329.16 g/mol
LogP1.83
Rot. Bonds3

About 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione

7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione (PubChem CID 170802105) has the molecular formula C17H20BNO5 and a molecular weight of 329.16 g/mol. Its IUPAC name is 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
PubChem CID170802105
Molecular FormulaC17H20BNO5
Molecular Weight329.16 g/mol
Exact Mass329.14
IUPAC Name7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
SMILESCC1(C)OB(C(=Cc2cccc3c2NC(=O)C3=O)CO)OC1(C)C
InChIInChI=1S/C17H20BNO5/c1-16(2)17(3,4)24-18(23-16)11(9-20)8-10-6-5-7-12-13(10)19-15(22)14(12)21/h5-8,20H,9H2,1-4H3,(H,19,21,22)
InChIKeyVDLKUIJCSUFLCY-UHFFFAOYSA-N
XLogP1.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-hydroxy-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801306
3-(1H-indol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801602
3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenanthrene-9,10-dione
CID 170802333
3-(2-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803756
3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801065
5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methyl-1H-pyridin-2-one
CID 170801231
methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170801741
methyl 2-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170801929
7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one
CID 170803290
6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
CID 170801223
3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802053
5-bromo-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802379

Frequently Asked Questions

What is the IUPAC name of 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
The IUPAC name of 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione (CID 170802105) is 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione.
What is the SMILES notation for 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
The canonical SMILES for 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione is CC1(C)OB(C(=Cc2cccc3c2NC(=O)C3=O)CO)OC1(C)C.
What is the InChIKey of 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
The InChIKey is VDLKUIJCSUFLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO5/c1-16(2)17(3,4)24-18(23-16)11(9-20)8-10-6-5-7-12-13(10)19-15(22)14(12)21/h5-8,20H,9H2,1-4H3,(H,19,21,22).
What are the key properties of 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione has a molecular weight of 329.16 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione is sourced from PubChem (CID 170802105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).