tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid

C34H44B2Cl2N4O8 — CID 159438689

IUPACtert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1.CC1(C)OB(c2ccc3nn(CC(=O)O)cc3c2Cl)OC1(C)C
InChIInChI=1S/C19H26BClN2O4.C15H18BClN2O4/c1-17(2,3)25-15(24)11-23-10-12-14(22-23)9-8-13(16(12)21)20-26-18(4,5)19(6,7)27-20;1-14(2)15(3,4)23-16(22-14)10-5-6-11-9(13(10)17)7-19(18-11)8-12(20)21/h8-10H,11H2,1-7H3;5-7H,8H2,1-4H3,(H,20,21)
InChIKeyLRWZNFMOEGQEQQ-UHFFFAOYSA-N
MW729.28 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid

tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid (PubChem CID 159438689) has the molecular formula C34H44B2Cl2N4O8 and a molecular weight of 729.28 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid
PubChem CID159438689
Molecular FormulaC34H44B2Cl2N4O8
Molecular Weight729.28 g/mol
Exact Mass728.27
IUPAC Nametert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1.CC1(C)OB(c2ccc3nn(CC(=O)O)cc3c2Cl)OC1(C)C
InChIInChI=1S/C19H26BClN2O4.C15H18BClN2O4/c1-17(2,3)25-15(24)11-23-10-12-14(22-23)9-8-13(16(12)21)20-26-18(4,5)19(6,7)27-20;1-14(2)15(3,4)23-16(22-14)10-5-6-11-9(13(10)17)7-19(18-11)8-12(20)21/h8-10H,11H2,1-7H3;5-7H,8H2,1-4H3,(H,20,21)
InChIKeyLRWZNFMOEGQEQQ-UHFFFAOYSA-N
XLogP5.40
TPSA136.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.28
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid with MolForge

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Related Compounds

2-tert-butyl-4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 166027283
tert-butyl 2-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetate
CID 166473870
2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-2-yl]acetic acid
CID 153087783
tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate
CID 140885349
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 137333342
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
CID 153409459
tert-butyl 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 53432591
tert-butyl N-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
CID 175159623
tert-butyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butoxy]acetate
CID 145261866
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 164895654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid?
The IUPAC name of tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid (CID 159438689) is tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid.
What is the SMILES notation for tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid?
The canonical SMILES for tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid is CC(C)(C)OC(=O)Cn1cc2c(Cl)c(B3OC(C)(C)C(C)(C)O3)ccc2n1.CC1(C)OB(c2ccc3nn(CC(=O)O)cc3c2Cl)OC1(C)C.
What is the InChIKey of tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid?
The InChIKey is LRWZNFMOEGQEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BClN2O4.C15H18BClN2O4/c1-17(2,3)25-15(24)11-23-10-12-14(22-23)9-8-13(16(12)21)20-26-18(4,5)19(6,7)27-20;1-14(2)15(3,4)23-16(22-14)10-5-6-11-9(13(10)17)7-19(18-11)8-12(20)21/h8-10H,11H2,1-7H3;5-7H,8H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid?
tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid has a molecular weight of 729.28 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetate;2-[4-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]acetic acid is sourced from PubChem (CID 159438689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).