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

C27H35BN2O4 — CID 164553791

IUPACtert-butyl 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCc1cc(-c2c(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3n2C(=O)OC(C)(C)C)cc(C)n1
InChIInChI=1S/C27H35BN2O4/c1-16-13-19(14-17(2)29-16)23-18(3)21-12-11-20(28-33-26(7,8)27(9,10)34-28)15-22(21)30(23)24(31)32-25(4,5)6/h11-15H,1-10H3
InChIKeyPGFPDGFQZMJUOK-UHFFFAOYSA-N
MW462.40 g/mol
LogP5.71
Rot. Bonds2

About 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

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 (PubChem CID 164553791) has the molecular formula C27H35BN2O4 and a molecular weight of 462.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
PubChem CID164553791
Molecular FormulaC27H35BN2O4
Molecular Weight462.40 g/mol
Exact Mass462.27
IUPAC Nametert-butyl 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCc1cc(-c2c(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3n2C(=O)OC(C)(C)C)cc(C)n1
InChIInChI=1S/C27H35BN2O4/c1-16-13-19(14-17(2)29-16)23-18(3)21-12-11-20(28-33-26(7,8)27(9,10)34-28)15-22(21)30(23)24(31)32-25(4,5)6/h11-15H,1-10H3
InChIKeyPGFPDGFQZMJUOK-UHFFFAOYSA-N
XLogP5.71
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid
CID 164554034
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 6-(2,6-dimethyl-4-pyridinyl)-2-(3-methoxycarbonylphenyl)-3-methylindole-1-carboxylate
CID 164554027
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 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate
CID 59745634
tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 155662468
ditert-butyl 6-bromo-2-oxoimidazo[4,5-b]pyridine-1,3-dicarboxylate;ditert-butyl 2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[4,5-b]pyridine-1,3-dicarboxylate
CID 162071282
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
tert-butyl (3S,4S)-3-[1-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 140853197
tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 59345142
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645587
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2c(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3n2C(=O)OC(C)(C)C)cc(C)n1.
What is the InChIKey of 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?
The InChIKey is PGFPDGFQZMJUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BN2O4/c1-16-13-19(14-17(2)29-16)23-18(3)21-12-11-20(28-33-26(7,8)27(9,10)34-28)15-22(21)30(23)24(31)32-25(4,5)6/h11-15H,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 462.40 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164553791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).