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

C15H19BClNO2 — CID 24960595

IUPAC5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCc1cc2cc(Cl)cc(B3OC(C)(C)C(C)(C)O3)c2[nH]1
InChIInChI=1S/C15H19BClNO2/c1-9-6-10-7-11(17)8-12(13(10)18-9)16-19-14(2,3)15(4,5)20-16/h6-8,18H,1-5H3
InChIKeyCZGYEJPYWNMRCD-UHFFFAOYSA-N
MW291.59 g/mol
LogP3.43
Rot. Bonds1

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

5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 24960595) has the molecular formula C15H19BClNO2 and a molecular weight of 291.59 g/mol. Its IUPAC name is 5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID24960595
Molecular FormulaC15H19BClNO2
Molecular Weight291.59 g/mol
Exact Mass291.12
IUPAC Name5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCc1cc2cc(Cl)cc(B3OC(C)(C)C(C)(C)O3)c2[nH]1
InChIInChI=1S/C15H19BClNO2/c1-9-6-10-7-11(17)8-12(13(10)18-9)16-19-14(2,3)15(4,5)20-16/h6-8,18H,1-5H3
InChIKeyCZGYEJPYWNMRCD-UHFFFAOYSA-N
XLogP3.43
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 24960595) is 5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is Cc1cc2cc(Cl)cc(B3OC(C)(C)C(C)(C)O3)c2[nH]1.
What is the InChIKey of 5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is CZGYEJPYWNMRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BClNO2/c1-9-6-10-7-11(17)8-12(13(10)18-9)16-19-14(2,3)15(4,5)20-16/h6-8,18H,1-5H3.
What are the key properties of 5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 291.59 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 24960595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).