1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile

C19H23BN2O2 — CID 141203569

IUPAC1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile
SMILESCC1(C)OB(c2ccc3c(C#N)cn(C4CCC4)c3c2)OC1(C)C
InChIInChI=1S/C19H23BN2O2/c1-18(2)19(3,4)24-20(23-18)14-8-9-16-13(11-21)12-22(17(16)10-14)15-6-5-7-15/h8-10,12,15H,5-7H2,1-4H3
InChIKeyZZGUJJZQPPWUMM-UHFFFAOYSA-N
MW322.22 g/mol
LogP3.54
Rot. Bonds2

About 1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile

1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile (PubChem CID 141203569) has the molecular formula C19H23BN2O2 and a molecular weight of 322.22 g/mol. Its IUPAC name is 1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile
PubChem CID141203569
Molecular FormulaC19H23BN2O2
Molecular Weight322.22 g/mol
Exact Mass322.19
IUPAC Name1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile
SMILESCC1(C)OB(c2ccc3c(C#N)cn(C4CCC4)c3c2)OC1(C)C
InChIInChI=1S/C19H23BN2O2/c1-18(2)19(3,4)24-20(23-18)14-8-9-16-13(11-21)12-22(17(16)10-14)15-6-5-7-15/h8-10,12,15H,5-7H2,1-4H3
InChIKeyZZGUJJZQPPWUMM-UHFFFAOYSA-N
XLogP3.54
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-6-methylindole-3-carbonitrile
CID 58490959
1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile
CID 158263039
2-[3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]benzonitrile
CID 171431279
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 133062626
2-(3-fluoropyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 140760789
1-cyclopropylindole-3-carbonitrile
CID 118990005
1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
CID 170741876
2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131270405
1-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 163953280
2-[(3R)-oxolan-3-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747042
2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747049
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile
CID 140842248

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile (CID 141203569) is 1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile is CC1(C)OB(c2ccc3c(C#N)cn(C4CCC4)c3c2)OC1(C)C.
What is the InChIKey of 1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile?
The InChIKey is ZZGUJJZQPPWUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN2O2/c1-18(2)19(3,4)24-20(23-18)14-8-9-16-13(11-21)12-22(17(16)10-14)15-6-5-7-15/h8-10,12,15H,5-7H2,1-4H3.
What are the key properties of 1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile?
1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile has a molecular weight of 322.22 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile is sourced from PubChem (CID 141203569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).