2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C23H29BN2O2 — CID 172609173

IUPAC2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC(C)(C)c1ccnc(-c2cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3[nH]2)c1
InChIInChI=1S/C23H29BN2O2/c1-21(2,3)16-10-11-25-19(14-16)20-13-15-12-17(8-9-18(15)26-20)24-27-22(4,5)23(6,7)28-24/h8-14,26H,1-7H3
InChIKeyGPSXSXQSTBRDNF-UHFFFAOYSA-N
MW376.31 g/mol
LogP4.83
Rot. Bonds2

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

2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 172609173) has the molecular formula C23H29BN2O2 and a molecular weight of 376.31 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID172609173
Molecular FormulaC23H29BN2O2
Molecular Weight376.31 g/mol
Exact Mass376.23
IUPAC Name2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC(C)(C)c1ccnc(-c2cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3[nH]2)c1
InChIInChI=1S/C23H29BN2O2/c1-21(2,3)16-10-11-25-19(14-16)20-13-15-12-17(8-9-18(15)26-20)24-27-22(4,5)23(6,7)28-24/h8-14,26H,1-7H3
InChIKeyGPSXSXQSTBRDNF-UHFFFAOYSA-N
XLogP4.83
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]propan-2-ol
CID 175991327
2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 86682574
2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid
CID 172609454
2,6-dipyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 102315200
4-tert-butyl-2-(1H-pyrazol-5-yl)pyridine
CID 15520583
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
CID 153482659
3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 151752438
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
5-tert-butyl-2-pyridin-4-yl-1H-indole
CID 131887138
molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 145180808
2-(4-tert-butylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140838563
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;carbanide;platinum(2+)
CID 10962043

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 172609173) is 2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is CC(C)(C)c1ccnc(-c2cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3[nH]2)c1.
What is the InChIKey of 2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is GPSXSXQSTBRDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O2/c1-21(2,3)16-10-11-25-19(14-16)20-13-15-12-17(8-9-18(15)26-20)24-27-22(4,5)23(6,7)28-24/h8-14,26H,1-7H3.
What are the key properties of 2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 376.31 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 172609173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).