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

C88H93BBrClF3N6NaO12 — CID 158499560

IUPACsodium;[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
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(CC3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(CC3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3CC2CC2)c1F.NCc1cccc(B(O)O)c1F.[Na+].[OH-]
InChIInChI=1S/C30H31FN2O3.C28H27FN2O3.C23H24BrNO3.C7H9BFNO2.ClH.Na.H2O/c1-2-35-29(34)16-22-6-3-4-9-28(22)36-19-21-14-26(25-8-5-7-23(17-32)30(25)31)24-12-13-33(27(24)15-21)18-20-10-11-20;29-28-21(15-30)5-3-6-23(28)24-12-19(13-25-22(24)10-11-31(25)16-18-8-9-18)17-34-26-7-2-1-4-20(26)14-27(32)33;1-2-27-23(26)13-18-5-3-4-6-22(18)28-15-17-11-20(24)19-9-10-25(21(19)12-17)14-16-7-8-16;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h3-9,12-15,20H,2,10-11,16-19,32H2,1H3;1-7,10-13,18H,8-9,14-17,30H2,(H,32,33);3-6,9-12,16H,2,7-8,13-15H2,1H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1
InChIKeyNYYQDLFXJMMYSM-UHFFFAOYSA-M
MW1632.89 g/mol
LogP13.23
Rot. Bonds29

About 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

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 (PubChem CID 158499560) has the molecular formula C88H93BBrClF3N6NaO12 and a molecular weight of 1632.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;[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
PubChem CID158499560
Molecular FormulaC88H93BBrClF3N6NaO12
Molecular Weight1632.89 g/mol
Exact Mass1630.57
IUPAC Namesodium;[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
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(CC3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(CC3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3CC2CC2)c1F.NCc1cccc(B(O)O)c1F.[Na+].[OH-]
InChIInChI=1S/C30H31FN2O3.C28H27FN2O3.C23H24BrNO3.C7H9BFNO2.ClH.Na.H2O/c1-2-35-29(34)16-22-6-3-4-9-28(22)36-19-21-14-26(25-8-5-7-23(17-32)30(25)31)24-12-13-33(27(24)15-21)18-20-10-11-20;29-28-21(15-30)5-3-6-23(28)24-12-19(13-25-22(24)10-11-31(25)16-18-8-9-18)17-34-26-7-2-1-4-20(26)14-27(32)33;1-2-27-23(26)13-18-5-3-4-6-22(18)28-15-17-11-20(24)19-9-10-25(21(19)12-17)14-16-7-8-16;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h3-9,12-15,20H,2,10-11,16-19,32H2,1H3;1-7,10-13,18H,8-9,14-17,30H2,(H,32,33);3-6,9-12,16H,2,7-8,13-15H2,1H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1
InChIKeyNYYQDLFXJMMYSM-UHFFFAOYSA-M
XLogP13.23
TPSA280.90 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001632.89
LogP ≤ 513.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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)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 with MolForge

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Related Compounds

2-[2-[[4-[3-[1-Amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
CID 139576419
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
CID 157156898
CID 157156898
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;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetic acid;(4-chloro-2-pyridinyl)methanamine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-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;ethyl 2-[4-methyl-2-[[1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]methoxy]phenyl]acetate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
CID 157630253
Lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindole-6-carbonyl]oxy-4-methylphenyl]acetic acid;(4-bromo-1-propan-2-ylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)-5-methylphenyl] 4-[3-(aminomethyl)phenyl]-1-propan-2-ylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)-5-methylphenyl] 4-bromo-1-propan-2-ylindole-6-carboxylate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydroxide;hydrochloride
CID 157677923
lithium;sodium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-cyclopropylsulfonylindol-6-yl)methanol;cyclopropanesulfonyl chloride;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;ethyl 2-(2-hydroxyphenyl)acetate;hydride;methane;methyl 4-bromo-1-cyclopropylsulfonylindole-6-carboxylate;methyl 7-bromo-3H-indene-5-carboxylate;hydroxide;hydrochloride
CID 157855175
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)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride
CID 158345642

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)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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(CC3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(CC3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3CC2CC2)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)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?
The InChIKey is NYYQDLFXJMMYSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31FN2O3.C28H27FN2O3.C23H24BrNO3.C7H9BFNO2.ClH.Na.H2O/c1-2-35-29(34)16-22-6-3-4-9-28(22)36-19-21-14-26(25-8-5-7-23(17-32)30(25)31)24-12-13-33(27(24)15-21)18-20-10-11-20;29-28-21(15-30)5-3-6-23(28)24-12-19(13-25-22(24)10-11-31(25)16-18-8-9-18)17-34-26-7-2-1-4-20(26)14-27(32)33;1-2-27-23(26)13-18-5-3-4-6-22(18)28-15-17-11-20(24)19-9-10-25(21(19)12-17)14-16-7-8-16;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h3-9,12-15,20H,2,10-11,16-19,32H2,1H3;1-7,10-13,18H,8-9,14-17,30H2,(H,32,33);3-6,9-12,16H,2,7-8,13-15H2,1H3;1-3,11-12H,4,10H2;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)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?
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 has a molecular weight of 1632.89 g/mol, XLogP of 13.23, 29 rotatable bonds, 6 hydrogen bond donors, and 17 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)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 is sourced from PubChem (CID 158499560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).