1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C21H23BClNO2 — CID 56924973

IUPAC1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cn(Cc3ccccc3)c3cc(Cl)ccc23)OC1(C)C
InChIInChI=1S/C21H23BClNO2/c1-20(2)21(3,4)26-22(25-20)18-14-24(13-15-8-6-5-7-9-15)19-12-16(23)10-11-17(18)19/h5-12,14H,13H2,1-4H3
InChIKeyZELSQKWAFIPBIB-UHFFFAOYSA-N
MW367.69 g/mol
LogP4.64
Rot. Bonds3

About 1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 56924973) has the molecular formula C21H23BClNO2 and a molecular weight of 367.69 g/mol. Its IUPAC name is 1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID56924973
Molecular FormulaC21H23BClNO2
Molecular Weight367.69 g/mol
Exact Mass367.15
IUPAC Name1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cn(Cc3ccccc3)c3cc(Cl)ccc23)OC1(C)C
InChIInChI=1S/C21H23BClNO2/c1-20(2)21(3,4)26-22(25-20)18-14-24(13-15-8-6-5-7-9-15)19-12-16(23)10-11-17(18)19/h5-12,14H,13H2,1-4H3
InChIKeyZELSQKWAFIPBIB-UHFFFAOYSA-N
XLogP4.64
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.69
LogP ≤ 54.64
H-Bond Donors ≤ 50
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 1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 56924973) is 1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2cn(Cc3ccccc3)c3cc(Cl)ccc23)OC1(C)C.
What is the InChIKey of 1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is ZELSQKWAFIPBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BClNO2/c1-20(2)21(3,4)26-22(25-20)18-14-24(13-15-8-6-5-7-9-15)19-12-16(23)10-11-17(18)19/h5-12,14H,13H2,1-4H3.
What are the key properties of 1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 367.69 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 56924973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).