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

C22H26BNO4 — CID 67237120

IUPACbenzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
SMILESCC1(C)OB(c2ccc3c(c2)CCN3C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C22H26BNO4/c1-21(2)22(3,4)28-23(27-21)18-10-11-19-17(14-18)12-13-24(19)20(25)26-15-16-8-6-5-7-9-16/h5-11,14H,12-13,15H2,1-4H3
InChIKeyZXNBGXGPMRTDFX-UHFFFAOYSA-N
MW379.27 g/mol
LogP3.69
Rot. Bonds3

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

benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate (PubChem CID 67237120) has the molecular formula C22H26BNO4 and a molecular weight of 379.27 g/mol. Its IUPAC name is benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
PubChem CID67237120
Molecular FormulaC22H26BNO4
Molecular Weight379.27 g/mol
Exact Mass379.20
IUPAC Namebenzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
SMILESCC1(C)OB(c2ccc3c(c2)CCN3C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C22H26BNO4/c1-21(2)22(3,4)28-23(27-21)18-10-11-19-17(14-18)12-13-24(19)20(25)26-15-16-8-6-5-7-9-16/h5-11,14H,12-13,15H2,1-4H3
InChIKeyZXNBGXGPMRTDFX-UHFFFAOYSA-N
XLogP3.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid
CID 69078857
benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
CID 58195019
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
benzyl 6-[(2-methylpropan-2-yl)oxy]-2,3-dihydroindole-1-carboxylate
CID 146573027
1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 175038850
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
benzyl (2S)-2-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681665
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 165115895
N-propan-2-yl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 153329053
(2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid
CID 67612733
benzyl (2S)-4,4-dimethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123311534

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate (CID 67237120) is benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate is CC1(C)OB(c2ccc3c(c2)CCN3C(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is ZXNBGXGPMRTDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BNO4/c1-21(2)22(3,4)28-23(27-21)18-10-11-19-17(14-18)12-13-24(19)20(25)26-15-16-8-6-5-7-9-16/h5-11,14H,12-13,15H2,1-4H3.
What are the key properties of benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 379.27 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 67237120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).