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

C85H93BBrClF3LiN6O18S3 — CID 158673157

IUPAClithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
SMILESCC(C)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(S(=O)(=O)C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)C(C)C)c2c1.Cl.NCc1cccc(B(O)O)c1F.[Li+].[OH-]
InChIInChI=1S/C29H31FN2O5S.C27H27FN2O5S.C22H24BrNO5S.C7H9BFNO2.ClH.Li.H2O/c1-4-36-28(33)16-21-8-5-6-11-27(21)37-18-20-14-25(24-10-7-9-22(17-31)29(24)30)23-12-13-32(26(23)15-20)38(34,35)19(2)3;1-17(2)36(33,34)30-11-10-21-23(22-8-5-7-20(15-29)27(22)28)12-18(13-24(21)30)16-35-25-9-4-3-6-19(25)14-26(31)32;1-4-28-22(25)13-17-7-5-6-8-21(17)29-14-16-11-19(23)18-9-10-24(20(18)12-16)30(26,27)15(2)3;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h5-15,19H,4,16-18,31H2,1-3H3;3-13,17H,14-16,29H2,1-2H3,(H,31,32);5-12,15H,4,13-14H2,1-3H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1
InChIKeyVNCULNWUUBDCOA-UHFFFAOYSA-M
MW1773.01 g/mol
LogP10.76
Rot. Bonds29

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

lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 158673157) has the molecular formula C85H93BBrClF3LiN6O18S3 and a molecular weight of 1773.01 g/mol. Its IUPAC name is lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
PubChem CID158673157
Molecular FormulaC85H93BBrClF3LiN6O18S3
Molecular Weight1773.01 g/mol
Exact Mass1770.48
IUPAC Namelithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
SMILESCC(C)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(S(=O)(=O)C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)C(C)C)c2c1.Cl.NCc1cccc(B(O)O)c1F.[Li+].[OH-]
InChIInChI=1S/C29H31FN2O5S.C27H27FN2O5S.C22H24BrNO5S.C7H9BFNO2.ClH.Li.H2O/c1-4-36-28(33)16-21-8-5-6-11-27(21)37-18-20-14-25(24-10-7-9-22(17-31)29(24)30)23-12-13-32(26(23)15-20)38(34,35)19(2)3;1-17(2)36(33,34)30-11-10-21-23(22-8-5-7-20(15-29)27(22)28)12-18(13-24(21)30)16-35-25-9-4-3-6-19(25)14-26(31)32;1-4-28-22(25)13-17-7-5-6-8-21(17)29-14-16-11-19(23)18-9-10-24(20(18)12-16)30(26,27)15(2)3;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h5-15,19H,4,16-18,31H2,1-3H3;3-13,17H,14-16,29H2,1-2H3,(H,31,32);5-12,15H,4,13-14H2,1-3H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1
InChIKeyVNCULNWUUBDCOA-UHFFFAOYSA-M
XLogP10.76
TPSA383.32 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001773.01
LogP ≤ 510.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-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]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139575958
lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetic acid;2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-chloropyridine;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)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;hydrochloride
CID 167705847
2-[2-[[4-[3-[1-Amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139575960
2-[2-[[4-[3-[1-Amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
CID 139575961
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
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-3H-inden-5-yl]methoxy]phenyl]acetic acid;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 157410312
Lithium;2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate;hydroxide
CID 157622281

Frequently Asked Questions

What is the IUPAC name of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?
The IUPAC name of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride (CID 158673157) is lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride.
What is the SMILES notation for lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?
The canonical SMILES for lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride is CC(C)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(S(=O)(=O)C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)C(C)C)c2c1.Cl.NCc1cccc(B(O)O)c1F.[Li+].[OH-].
What is the InChIKey of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?
The InChIKey is VNCULNWUUBDCOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31FN2O5S.C27H27FN2O5S.C22H24BrNO5S.C7H9BFNO2.ClH.Li.H2O/c1-4-36-28(33)16-21-8-5-6-11-27(21)37-18-20-14-25(24-10-7-9-22(17-31)29(24)30)23-12-13-32(26(23)15-20)38(34,35)19(2)3;1-17(2)36(33,34)30-11-10-21-23(22-8-5-7-20(15-29)27(22)28)12-18(13-24(21)30)16-35-25-9-4-3-6-19(25)14-26(31)32;1-4-28-22(25)13-17-7-5-6-8-21(17)29-14-16-11-19(23)18-9-10-24(20(18)12-16)30(26,27)15(2)3;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h5-15,19H,4,16-18,31H2,1-3H3;3-13,17H,14-16,29H2,1-2H3,(H,31,32);5-12,15H,4,13-14H2,1-3H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1.
What are the key properties of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?
lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1773.01 g/mol, XLogP of 10.76, 29 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylsulfonylindol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-bromo-1-propan-2-ylsulfonylindol-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 158673157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).