methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid

C16H23B2NO3 — CID 156660993

IUPACmethyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid
SMILESCB(O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccc(C)cc21
InChIInChI=1S/C16H23B2NO3/c1-11-7-8-12-13(10-19(17(6)20)14(12)9-11)18-21-15(2,3)16(4,5)22-18/h7-10,20H,1-6H3
InChIKeyVPNVAQSLJWKAAP-UHFFFAOYSA-N
MW298.99 g/mol
LogP2.21
Rot. Bonds2

About methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid

methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid (PubChem CID 156660993) has the molecular formula C16H23B2NO3 and a molecular weight of 298.99 g/mol. Its IUPAC name is methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid
PubChem CID156660993
Molecular FormulaC16H23B2NO3
Molecular Weight298.99 g/mol
Exact Mass299.19
IUPAC Namemethyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid
SMILESCB(O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccc(C)cc21
InChIInChI=1S/C16H23B2NO3/c1-11-7-8-12-13(10-19(17(6)20)14(12)9-11)18-21-15(2,3)16(4,5)22-18/h7-10,20H,1-6H3
InChIKeyVPNVAQSLJWKAAP-UHFFFAOYSA-N
XLogP2.21
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.99
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid 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

2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 146014097
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 131742642
2-(2-bromo-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102128663
2-[2-(difluoromethyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155943487
3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole
CID 162027530
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 170985199
[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 67351915
methyl-(3-methylindol-1-yl)borinic acid
CID 58792281
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426670
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
2-(10-bromo-2-methylanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123523359
2-(2,5-dimethylthiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 53429018

Frequently Asked Questions

What is the IUPAC name of methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid?
The IUPAC name of methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid (CID 156660993) is methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid.
What is the SMILES notation for methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid?
The canonical SMILES for methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid is CB(O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccc(C)cc21.
What is the InChIKey of methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid?
The InChIKey is VPNVAQSLJWKAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23B2NO3/c1-11-7-8-12-13(10-19(17(6)20)14(12)9-11)18-21-15(2,3)16(4,5)22-18/h7-10,20H,1-6H3.
What are the key properties of methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid?
methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid has a molecular weight of 298.99 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid is sourced from PubChem (CID 156660993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).