1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile

C24H27BN2O2 — CID 69200545

IUPAC1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile
SMILESCCn1cc(Cc2ccccc2B2OC(C)(C)C(C)(C)O2)c2ccc(C#N)cc21
InChIInChI=1S/C24H27BN2O2/c1-6-27-16-19(20-12-11-17(15-26)13-22(20)27)14-18-9-7-8-10-21(18)25-28-23(2,3)24(4,5)29-25/h7-13,16H,6,14H2,1-5H3
InChIKeyLUEZRXFQRBKLGJ-UHFFFAOYSA-N
MW386.30 g/mol
LogP4.42
Rot. Bonds4

About 1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile

1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile (PubChem CID 69200545) has the molecular formula C24H27BN2O2 and a molecular weight of 386.30 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile
PubChem CID69200545
Molecular FormulaC24H27BN2O2
Molecular Weight386.30 g/mol
Exact Mass386.22
IUPAC Name1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile
SMILESCCn1cc(Cc2ccccc2B2OC(C)(C)C(C)(C)O2)c2ccc(C#N)cc21
InChIInChI=1S/C24H27BN2O2/c1-6-27-16-19(20-12-11-17(15-26)13-22(20)27)14-18-9-7-8-10-21(18)25-28-23(2,3)24(4,5)29-25/h7-13,16H,6,14H2,1-5H3
InChIKeyLUEZRXFQRBKLGJ-UHFFFAOYSA-N
XLogP4.42
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile?
The IUPAC name of 1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile (CID 69200545) is 1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile.
What is the SMILES notation for 1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile?
The canonical SMILES for 1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile is CCn1cc(Cc2ccccc2B2OC(C)(C)C(C)(C)O2)c2ccc(C#N)cc21.
What is the InChIKey of 1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile?
The InChIKey is LUEZRXFQRBKLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BN2O2/c1-6-27-16-19(20-12-11-17(15-26)13-22(20)27)14-18-9-7-8-10-21(18)25-28-23(2,3)24(4,5)29-25/h7-13,16H,6,14H2,1-5H3.
What are the key properties of 1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile?
1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile has a molecular weight of 386.30 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile is sourced from PubChem (CID 69200545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).