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

C21H30B2ClNO4 — CID 53217263

IUPAC6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCn1c(B2OC(C)(C)C(C)(C)O2)cc2c(B3OC(C)(C)C(C)(C)O3)cc(Cl)cc21
InChIInChI=1S/C21H30B2ClNO4/c1-18(2)19(3,4)27-22(26-18)15-10-13(24)11-16-14(15)12-17(25(16)9)23-28-20(5,6)21(7,8)29-23/h10-12H,1-9H3
InChIKeyHJRPKIBXUGLANV-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.43
Rot. Bonds2

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

6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 53217263) has the molecular formula C21H30B2ClNO4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID53217263
Molecular FormulaC21H30B2ClNO4
Molecular Weight417.55 g/mol
Exact Mass417.20
IUPAC Name6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCn1c(B2OC(C)(C)C(C)(C)O2)cc2c(B3OC(C)(C)C(C)(C)O3)cc(Cl)cc21
InChIInChI=1S/C21H30B2ClNO4/c1-18(2)19(3,4)27-22(26-18)15-10-13(24)11-16-14(15)12-17(25(16)9)23-28-20(5,6)21(7,8)29-23/h10-12H,1-9H3
InChIKeyHJRPKIBXUGLANV-UHFFFAOYSA-N
XLogP3.43
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 138987153
5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 57416219
1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 177399497
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-one
CID 151019883
2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174098358
6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzotriazole
CID 75486700
[5-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tri(propan-2-yl)silane
CID 54671452
5-chloro-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 24960595
4,4,5,5-tetramethyl-2-(3-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 130141546
11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole
CID 90014465
9-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157247282

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 53217263) is 6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Cn1c(B2OC(C)(C)C(C)(C)O2)cc2c(B3OC(C)(C)C(C)(C)O3)cc(Cl)cc21.
What is the InChIKey of 6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is HJRPKIBXUGLANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30B2ClNO4/c1-18(2)19(3,4)27-22(26-18)15-10-13(24)11-16-14(15)12-17(25(16)9)23-28-20(5,6)21(7,8)29-23/h10-12H,1-9H3.
What are the key properties of 6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 417.55 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 53217263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).