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

C87H98BBrClF3N9NaO12 — CID 157132118

IUPACsodium;[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
SMILESC.C.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(CC3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(CC3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1F.NCc1cccc(B(O)O)c1F.[Na+].[OH-]
InChIInChI=1S/C29H30FN3O3.C27H26FN3O3.C22H23BrN2O3.C7H9BFNO2.2CH4.ClH.Na.H2O/c1-2-35-28(34)14-21-6-3-4-9-27(21)36-18-20-12-24(23-8-5-7-22(15-31)29(23)30)25-16-32-33(26(25)13-20)17-19-10-11-19;28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)14-30-31(24)15-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33;1-2-27-22(26)11-17-5-3-4-6-21(17)28-14-16-9-19(23)18-12-24-25(20(18)10-16)13-15-7-8-15;9-7-5(4-10)2-1-3-6(7)8(11)12;;;;;/h3-9,12-13,16,19H,2,10-11,14-15,17-18,31H2,1H3;1-7,10-11,14,17H,8-9,12-13,15-16,29H2,(H,32,33);3-6,9-10,12,15H,2,7-8,11,13-14H2,1H3;1-3,11-12H,4,10H2;2*1H4;1H;;1H2/q;;;;;;;+1;/p-1
InChIKeyLOBRLECMNHRDAG-UHFFFAOYSA-M
MW1667.94 g/mol
LogP12.69
Rot. Bonds29

About 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

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 (PubChem CID 157132118) has the molecular formula C87H98BBrClF3N9NaO12 and a molecular weight of 1667.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;[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
PubChem CID157132118
Molecular FormulaC87H98BBrClF3N9NaO12
Molecular Weight1667.94 g/mol
Exact Mass1665.61
IUPAC Namesodium;[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
SMILESC.C.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(CC3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(CC3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1F.NCc1cccc(B(O)O)c1F.[Na+].[OH-]
InChIInChI=1S/C29H30FN3O3.C27H26FN3O3.C22H23BrN2O3.C7H9BFNO2.2CH4.ClH.Na.H2O/c1-2-35-28(34)14-21-6-3-4-9-27(21)36-18-20-12-24(23-8-5-7-22(15-31)29(23)30)25-16-32-33(26(25)13-20)17-19-10-11-19;28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)14-30-31(24)15-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33;1-2-27-22(26)11-17-5-3-4-6-21(17)28-14-16-9-19(23)18-12-24-25(20(18)10-16)13-15-7-8-15;9-7-5(4-10)2-1-3-6(7)8(11)12;;;;;/h3-9,12-13,16,19H,2,10-11,14-15,17-18,31H2,1H3;1-7,10-11,14,17H,8-9,12-13,15-16,29H2,(H,32,33);3-6,9-10,12,15H,2,7-8,11,13-14H2,1H3;1-3,11-12H,4,10H2;2*1H4;1H;;1H2/q;;;;;;;+1;/p-1
InChIKeyLOBRLECMNHRDAG-UHFFFAOYSA-M
XLogP12.69
TPSA319.57 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001667.94
LogP ≤ 512.69
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-(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 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
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
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)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-cyclopropylsulfonylindol-6-yl)methoxy]phenyl]acetate;methane;hydroxide;hydrochloride
CID 157396034
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
Sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 158499560

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(CC3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(CC3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1F.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-(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?
The InChIKey is LOBRLECMNHRDAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30FN3O3.C27H26FN3O3.C22H23BrN2O3.C7H9BFNO2.2CH4.ClH.Na.H2O/c1-2-35-28(34)14-21-6-3-4-9-27(21)36-18-20-12-24(23-8-5-7-22(15-31)29(23)30)25-16-32-33(26(25)13-20)17-19-10-11-19;28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)14-30-31(24)15-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33;1-2-27-22(26)11-17-5-3-4-6-21(17)28-14-16-9-19(23)18-12-24-25(20(18)10-16)13-15-7-8-15;9-7-5(4-10)2-1-3-6(7)8(11)12;;;;;/h3-9,12-13,16,19H,2,10-11,14-15,17-18,31H2,1H3;1-7,10-11,14,17H,8-9,12-13,15-16,29H2,(H,32,33);3-6,9-10,12,15H,2,7-8,11,13-14H2,1H3;1-3,11-12H,4,10H2;2*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-(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?
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 has a molecular weight of 1667.94 g/mol, XLogP of 12.69, 29 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-(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 is sourced from PubChem (CID 157132118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).