3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile

C16H19BN2O2 — CID 137346776

IUPAC3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile
SMILESCc1c[nH]c2c(C#N)cc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C16H19BN2O2/c1-10-9-19-14-11(8-18)6-12(7-13(10)14)17-20-15(2,3)16(4,5)21-17/h6-7,9,19H,1-5H3
InChIKeyWJJNQBCLEQJKKD-UHFFFAOYSA-N
MW282.15 g/mol
LogP2.65
Rot. Bonds1

About 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile

3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile (PubChem CID 137346776) has the molecular formula C16H19BN2O2 and a molecular weight of 282.15 g/mol. Its IUPAC name is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile
PubChem CID137346776
Molecular FormulaC16H19BN2O2
Molecular Weight282.15 g/mol
Exact Mass282.15
IUPAC Name3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile
SMILESCc1c[nH]c2c(C#N)cc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C16H19BN2O2/c1-10-9-19-14-11(8-18)6-12(7-13(10)14)17-20-15(2,3)16(4,5)21-17/h6-7,9,19H,1-5H3
InChIKeyWJJNQBCLEQJKKD-UHFFFAOYSA-N
XLogP2.65
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.65
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-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
CID 170741876
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile
CID 140842248
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile
CID 90338007
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile
CID 46191824
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 46739526
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 133062626
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 71303008
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426670

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile?
The IUPAC name of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile (CID 137346776) is 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile.
What is the SMILES notation for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile?
The canonical SMILES for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile is Cc1c[nH]c2c(C#N)cc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile?
The InChIKey is WJJNQBCLEQJKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O2/c1-10-9-19-14-11(8-18)6-12(7-13(10)14)17-20-15(2,3)16(4,5)21-17/h6-7,9,19H,1-5H3.
What are the key properties of 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile?
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile has a molecular weight of 282.15 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carbonitrile is sourced from PubChem (CID 137346776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).