1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C18H20BN3O2 — CID 58081129

IUPAC1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3c(ccn3-c3ncccn3)c2)OC1(C)C
InChIInChI=1S/C18H20BN3O2/c1-17(2)18(3,4)24-19(23-17)14-6-7-15-13(12-14)8-11-22(15)16-20-9-5-10-21-16/h5-12H,1-4H3
InChIKeyFJEKLHWJSHPFMR-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.72
Rot. Bonds2

About 1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 58081129) has the molecular formula C18H20BN3O2 and a molecular weight of 321.19 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID58081129
Molecular FormulaC18H20BN3O2
Molecular Weight321.19 g/mol
Exact Mass321.16
IUPAC Name1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3c(ccn3-c3ncccn3)c2)OC1(C)C
InChIInChI=1S/C18H20BN3O2/c1-17(2)18(3,4)24-19(23-17)14-6-7-15-13(12-14)8-11-22(15)16-20-9-5-10-21-16/h5-12H,1-4H3
InChIKeyFJEKLHWJSHPFMR-UHFFFAOYSA-N
XLogP2.72
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 58081129) is 1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2ccc3c(ccn3-c3ncccn3)c2)OC1(C)C.
What is the InChIKey of 1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is FJEKLHWJSHPFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN3O2/c1-17(2)18(3,4)24-19(23-17)14-6-7-15-13(12-14)8-11-22(15)16-20-9-5-10-21-16/h5-12H,1-4H3.
What are the key properties of 1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 321.19 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 58081129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).