ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole

C36H46BIN4O8 — CID 157375411

IUPACethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole
SMILESCC.CC.COCOc1ccc(-c2ccc3cn[nH]c3c2)cc1OC.COCOc1ccc(B(O)O)cc1OC.Ic1ccc2cn[nH]c2c1
InChIInChI=1S/C16H16N2O3.C9H13BO5.C7H5IN2.2C2H6/c1-19-10-21-15-6-5-12(8-16(15)20-2)11-3-4-13-9-17-18-14(13)7-11;1-13-6-15-8-4-3-7(10(11)12)5-9(8)14-2;8-6-2-1-5-4-9-10-7(5)3-6;2*1-2/h3-9H,10H2,1-2H3,(H,17,18);3-5,11-12H,6H2,1-2H3;1-4H,(H,9,10);2*1-2H3
InChIKeyBKGQWQKPASTWCU-UHFFFAOYSA-N
MW800.50 g/mol
LogP6.80
Rot. Bonds10

About ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole

ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole (PubChem CID 157375411) has the molecular formula C36H46BIN4O8 and a molecular weight of 800.50 g/mol. Its IUPAC name is ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole.

Molecular Properties

Compound Nameethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole
PubChem CID157375411
Molecular FormulaC36H46BIN4O8
Molecular Weight800.50 g/mol
Exact Mass800.25
IUPAC Nameethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole
SMILESCC.CC.COCOc1ccc(-c2ccc3cn[nH]c3c2)cc1OC.COCOc1ccc(B(O)O)cc1OC.Ic1ccc2cn[nH]c2c1
InChIInChI=1S/C16H16N2O3.C9H13BO5.C7H5IN2.2C2H6/c1-19-10-21-15-6-5-12(8-16(15)20-2)11-3-4-13-9-17-18-14(13)7-11;1-13-6-15-8-4-3-7(10(11)12)5-9(8)14-2;8-6-2-1-5-4-9-10-7(5)3-6;2*1-2/h3-9H,10H2,1-2H3,(H,17,18);3-5,11-12H,6H2,1-2H3;1-4H,(H,9,10);2*1-2H3
InChIKeyBKGQWQKPASTWCU-UHFFFAOYSA-N
XLogP6.80
TPSA153.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.50
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole?
The IUPAC name of ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole (CID 157375411) is ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole.
What is the SMILES notation for ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole?
The canonical SMILES for ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole is CC.CC.COCOc1ccc(-c2ccc3cn[nH]c3c2)cc1OC.COCOc1ccc(B(O)O)cc1OC.Ic1ccc2cn[nH]c2c1.
What is the InChIKey of ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole?
The InChIKey is BKGQWQKPASTWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C9H13BO5.C7H5IN2.2C2H6/c1-19-10-21-15-6-5-12(8-16(15)20-2)11-3-4-13-9-17-18-14(13)7-11;1-13-6-15-8-4-3-7(10(11)12)5-9(8)14-2;8-6-2-1-5-4-9-10-7(5)3-6;2*1-2/h3-9H,10H2,1-2H3,(H,17,18);3-5,11-12H,6H2,1-2H3;1-4H,(H,9,10);2*1-2H3.
What are the key properties of ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole?
ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole has a molecular weight of 800.50 g/mol, XLogP of 6.80, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole is sourced from PubChem (CID 157375411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).