tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

C22H32BNO4 — CID 155662468

IUPACtert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC(C)c1cn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C22H32BNO4/c1-14(2)17-13-24(19(25)26-20(3,4)5)18-11-10-15(12-16(17)18)23-27-21(6,7)22(8,9)28-23/h10-14H,1-9H3
InChIKeyAXFWNELHLSBGDX-UHFFFAOYSA-N
MW385.31 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (PubChem CID 155662468) has the molecular formula C22H32BNO4 and a molecular weight of 385.31 g/mol. Its IUPAC name is tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
PubChem CID155662468
Molecular FormulaC22H32BNO4
Molecular Weight385.31 g/mol
Exact Mass385.24
IUPAC Nametert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC(C)c1cn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C22H32BNO4/c1-14(2)17-13-24(19(25)26-20(3,4)5)18-11-10-15(12-16(17)18)23-27-21(6,7)22(8,9)28-23/h10-14H,1-9H3
InChIKeyAXFWNELHLSBGDX-UHFFFAOYSA-N
XLogP4.85
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
CID 140747680
tert-butyl 2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 155662466
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 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 155226204
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 164553791
tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-propan-2-ylindole-1-carboxylate
CID 138688682
tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (CID 155662468) is tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is CC(C)c1cn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The InChIKey is AXFWNELHLSBGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BNO4/c1-14(2)17-13-24(19(25)26-20(3,4)5)18-11-10-15(12-16(17)18)23-27-21(6,7)22(8,9)28-23/h10-14H,1-9H3.
What are the key properties of tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate has a molecular weight of 385.31 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 155662468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).