sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride

C77H82BBrClF3N9NaO12 — CID 158586542

IUPACsodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride
SMILESC.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(C)c2c1.Cl.Cn1ncc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.NCc1cccc(B(O)O)c1F.[Na+].[OH-]
InChIInChI=1S/C26H26FN3O3.C24H22FN3O3.C19H19BrN2O3.C7H9BFNO2.CH4.ClH.Na.H2O/c1-3-32-25(31)13-18-7-4-5-10-24(18)33-16-17-11-21(22-15-29-30(2)23(22)12-17)20-9-6-8-19(14-28)26(20)27;1-28-21-10-15(14-31-22-8-3-2-5-16(22)11-23(29)30)9-19(20(21)13-27-28)18-7-4-6-17(12-26)24(18)25;1-3-24-19(23)10-14-6-4-5-7-18(14)25-12-13-8-16(20)15-11-21-22(2)17(15)9-13;9-7-5(4-10)2-1-3-6(7)8(11)12;;;;/h4-12,15H,3,13-14,16,28H2,1-2H3;2-10,13H,11-12,14,26H2,1H3,(H,29,30);4-9,11H,3,10,12H2,1-2H3;1-3,11-12H,4,10H2;1H4;1H;;1H2/q;;;;;;+1;/p-1
InChIKeyGSOSCWFFDYSSSQ-UHFFFAOYSA-M
MW1531.71 g/mol
LogP9.44
Rot. Bonds23

About sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride

sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride (PubChem CID 158586542) has the molecular formula C77H82BBrClF3N9NaO12 and a molecular weight of 1531.71 g/mol. Its IUPAC name is sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride
PubChem CID158586542
Molecular FormulaC77H82BBrClF3N9NaO12
Molecular Weight1531.71 g/mol
Exact Mass1529.49
IUPAC Namesodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride
SMILESC.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(C)c2c1.Cl.Cn1ncc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.NCc1cccc(B(O)O)c1F.[Na+].[OH-]
InChIInChI=1S/C26H26FN3O3.C24H22FN3O3.C19H19BrN2O3.C7H9BFNO2.CH4.ClH.Na.H2O/c1-3-32-25(31)13-18-7-4-5-10-24(18)33-16-17-11-21(22-15-29-30(2)23(22)12-17)20-9-6-8-19(14-28)26(20)27;1-28-21-10-15(14-31-22-8-3-2-5-16(22)11-23(29)30)9-19(20(21)13-27-28)18-7-4-6-17(12-26)24(18)25;1-3-24-19(23)10-14-6-4-5-7-18(14)25-12-13-8-16(20)15-11-21-22(2)17(15)9-13;9-7-5(4-10)2-1-3-6(7)8(11)12;;;;/h4-12,15H,3,13-14,16,28H2,1-2H3;2-10,13H,11-12,14,26H2,1H3,(H,29,30);4-9,11H,3,10,12H2,1-2H3;1-3,11-12H,4,10H2;1H4;1H;;1H2/q;;;;;;+1;/p-1
InChIKeyGSOSCWFFDYSSSQ-UHFFFAOYSA-M
XLogP9.44
TPSA319.57 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001531.71
LogP ≤ 59.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride with MolForge

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Related Compounds

2-[2-[[1-[[2-[Amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid
CID 139576305
2-[2-[[4-[3-[Amino-[2-[[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indazol-1-yl]methyl]cyclopropyl]methyl]-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139576306
lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[4-(2-ethyl-4-pyridinyl)-1-methylindazol-6-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 161045672
[3-[6-[[2-[2-[4-[4-[3-(Aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indazol-2-yl]butan-2-yloxy]-2-oxoethyl]phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methylazanium
CID 164042565
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-2-[3-[2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetyl]oxybutyl]indazol-6-yl]methoxy]phenyl]acetic acid
CID 164042566
Lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid;(4-bromo-1-methylindol-6-yl)methanol;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride
CID 157062549
Sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;methane;hydroxide;hydrochloride
CID 157132118
Lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride
CID 157197472
CID 157263584
CID 157263584
Lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;[4-bromo-2-(cyclopropylmethyl)indazol-6-yl]methanol;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride
CID 157279178
Lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindol-6-yl)methoxy]-4-methylphenyl]acetate;hydroxide;hydrochloride
CID 158204059
Lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 158466145

Frequently Asked Questions

What is the IUPAC name of sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride?
The IUPAC name of sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride (CID 158586542) is sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride.
What is the SMILES notation for sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride?
The canonical SMILES for sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride is C.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(C)c2c1.Cl.Cn1ncc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.NCc1cccc(B(O)O)c1F.[Na+].[OH-].
What is the InChIKey of sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride?
The InChIKey is GSOSCWFFDYSSSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26FN3O3.C24H22FN3O3.C19H19BrN2O3.C7H9BFNO2.CH4.ClH.Na.H2O/c1-3-32-25(31)13-18-7-4-5-10-24(18)33-16-17-11-21(22-15-29-30(2)23(22)12-17)20-9-6-8-19(14-28)26(20)27;1-28-21-10-15(14-31-22-8-3-2-5-16(22)11-23(29)30)9-19(20(21)13-27-28)18-7-4-6-17(12-26)24(18)25;1-3-24-19(23)10-14-6-4-5-7-18(14)25-12-13-8-16(20)15-11-21-22(2)17(15)9-13;9-7-5(4-10)2-1-3-6(7)8(11)12;;;;/h4-12,15H,3,13-14,16,28H2,1-2H3;2-10,13H,11-12,14,26H2,1H3,(H,29,30);4-9,11H,3,10,12H2,1-2H3;1-3,11-12H,4,10H2;1H4;1H;;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride?
sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride has a molecular weight of 1531.71 g/mol, XLogP of 9.44, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-methylindazol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride is sourced from PubChem (CID 158586542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).