6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate

C48H58BBr2F2IN6O8 — CID 157397429

IUPAC6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate
SMILESBrc1ccc2c(I)[nH]nc2c1.CN(CCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.CN(CCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23BrFN3O3.C20H31BFNO5.C7H4BrIN2/c1-21(2,3)29-20(27)26(4)9-10-28-14-6-8-15(17(23)12-14)19-16-7-5-13(22)11-18(16)24-25-19;1-18(2,3)26-17(24)23(8)11-12-25-14-9-10-15(16(22)13-14)21-27-19(4,5)20(6,7)28-21;8-4-1-2-5-6(3-4)10-11-7(5)9/h5-8,11-12H,9-10H2,1-4H3,(H,24,25);9-10,13H,11-12H2,1-8H3;1-3H,(H,10,11)
InChIKeyBMSVVZSGVSCLAH-UHFFFAOYSA-N
MW1182.55 g/mol
LogP11.68
Rot. Bonds10

About 6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate

6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate (PubChem CID 157397429) has the molecular formula C48H58BBr2F2IN6O8 and a molecular weight of 1182.55 g/mol. Its IUPAC name is 6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate
PubChem CID157397429
Molecular FormulaC48H58BBr2F2IN6O8
Molecular Weight1182.55 g/mol
Exact Mass1180.18
IUPAC Name6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate
SMILESBrc1ccc2c(I)[nH]nc2c1.CN(CCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.CN(CCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23BrFN3O3.C20H31BFNO5.C7H4BrIN2/c1-21(2,3)29-20(27)26(4)9-10-28-14-6-8-15(17(23)12-14)19-16-7-5-13(22)11-18(16)24-25-19;1-18(2,3)26-17(24)23(8)11-12-25-14-9-10-15(16(22)13-14)21-27-19(4,5)20(6,7)28-21;8-4-1-2-5-6(3-4)10-11-7(5)9/h5-8,11-12H,9-10H2,1-4H3,(H,24,25);9-10,13H,11-12H2,1-8H3;1-3H,(H,10,11)
InChIKeyBMSVVZSGVSCLAH-UHFFFAOYSA-N
XLogP11.68
TPSA153.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.55
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl-methylcarbamic acid
CID 138734156
tert-butyl 2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
CID 138734242
tert-butyl (2R)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
CID 138734243
2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl-methylcarbamic acid
CID 138734260
tert-butyl N-[5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]pentyl]-N-methylcarbamate
CID 138734289
tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate
CID 138734357
tert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate
CID 138734376
tert-butyl (2S)-2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxymethyl]pyrrolidine-1-carboxylate
CID 138734377
tert-butyl N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate
CID 141697278
tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propoxy]ethyl]-N-methylcarbamate
CID 141697281
tert-butyl N-[3-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate
CID 141697343
tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate
CID 141697353

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of 6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate (CID 157397429) is 6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for 6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for 6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate is Brc1ccc2c(I)[nH]nc2c1.CN(CCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.CN(CCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate?
The InChIKey is BMSVVZSGVSCLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O3.C20H31BFNO5.C7H4BrIN2/c1-21(2,3)29-20(27)26(4)9-10-28-14-6-8-15(17(23)12-14)19-16-7-5-13(22)11-18(16)24-25-19;1-18(2,3)26-17(24)23(8)11-12-25-14-9-10-15(16(22)13-14)21-27-19(4,5)20(6,7)28-21;8-4-1-2-5-6(3-4)10-11-7(5)9/h5-8,11-12H,9-10H2,1-4H3,(H,24,25);9-10,13H,11-12H2,1-8H3;1-3H,(H,10,11).
What are the key properties of 6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate?
6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 1182.55 g/mol, XLogP of 11.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-iodo-2H-indazole;tert-butyl N-[2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 157397429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).