2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C20H22BFN2O2 — CID 86682574

IUPAC2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCc1c(F)cncc1-c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2[nH]1
InChIInChI=1S/C20H22BFN2O2/c1-12-15(10-23-11-16(12)22)18-9-13-8-14(6-7-17(13)24-18)21-25-19(2,3)20(4,5)26-21/h6-11,24H,1-5H3
InChIKeyKZANAZSFXDFZRD-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.98
Rot. Bonds2

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

2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 86682574) has the molecular formula C20H22BFN2O2 and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID86682574
Molecular FormulaC20H22BFN2O2
Molecular Weight352.22 g/mol
Exact Mass352.18
IUPAC Name2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCc1c(F)cncc1-c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2[nH]1
InChIInChI=1S/C20H22BFN2O2/c1-12-15(10-23-11-16(12)22)18-9-13-8-14(6-7-17(13)24-18)21-25-19(2,3)20(4,5)26-21/h6-11,24H,1-5H3
InChIKeyKZANAZSFXDFZRD-UHFFFAOYSA-N
XLogP3.98
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 86682574) is 2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is Cc1c(F)cncc1-c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2[nH]1.
What is the InChIKey of 2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is KZANAZSFXDFZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFN2O2/c1-12-15(10-23-11-16(12)22)18-9-13-8-14(6-7-17(13)24-18)21-25-19(2,3)20(4,5)26-21/h6-11,24H,1-5H3.
What are the key properties of 2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 352.22 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 86682574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).