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

C86H94BBrClLiN6O18S3 — CID 157396034

IUPAClithium;[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
SMILESC.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(=O)(=O)C3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)C3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1.NCc1cccc(B(O)O)c1.[Li+].[OH-]
InChIInChI=1S/C29H30N2O5S.C27H26N2O5S.C22H22BrNO5S.C7H10BNO2.CH4.ClH.Li.H2O/c1-2-35-29(32)17-23-7-3-4-9-28(23)36-19-21-15-26(22-8-5-6-20(14-22)18-30)25-12-13-31(27(25)16-21)37(33,34)24-10-11-24;28-16-18-4-3-6-20(12-18)24-13-19(17-34-26-7-2-1-5-21(26)15-27(30)31)14-25-23(24)10-11-29(25)35(32,33)22-8-9-22;1-2-28-22(25)13-16-5-3-4-6-21(16)29-14-15-11-19(23)18-9-10-24(20(18)12-15)30(26,27)17-7-8-17;9-5-6-2-1-3-7(4-6)8(10)11;;;;/h3-9,12-16,24H,2,10-11,17-19,30H2,1H3;1-7,10-14,22H,8-9,15-17,28H2,(H,30,31);3-6,9-12,17H,2,7-8,13-14H2,1H3;1-4,10-11H,5,9H2;1H4;1H;;1H2/q;;;;;;+1;/p-1
InChIKeyBTYVATFGNFUKPQ-UHFFFAOYSA-M
MW1729.03 g/mol
LogP10.24
Rot. Bonds29

About 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

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 (PubChem CID 157396034) has the molecular formula C86H94BBrClLiN6O18S3 and a molecular weight of 1729.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;[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
PubChem CID157396034
Molecular FormulaC86H94BBrClLiN6O18S3
Molecular Weight1729.03 g/mol
Exact Mass1726.49
IUPAC Namelithium;[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
SMILESC.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(=O)(=O)C3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)C3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1.NCc1cccc(B(O)O)c1.[Li+].[OH-]
InChIInChI=1S/C29H30N2O5S.C27H26N2O5S.C22H22BrNO5S.C7H10BNO2.CH4.ClH.Li.H2O/c1-2-35-29(32)17-23-7-3-4-9-28(23)36-19-21-15-26(22-8-5-6-20(14-22)18-30)25-12-13-31(27(25)16-21)37(33,34)24-10-11-24;28-16-18-4-3-6-20(12-18)24-13-19(17-34-26-7-2-1-5-21(26)15-27(30)31)14-25-23(24)10-11-29(25)35(32,33)22-8-9-22;1-2-28-22(25)13-16-5-3-4-6-21(16)29-14-15-11-19(23)18-9-10-24(20(18)12-15)30(26,27)17-7-8-17;9-5-6-2-1-3-7(4-6)8(10)11;;;;/h3-9,12-16,24H,2,10-11,17-19,30H2,1H3;1-7,10-14,22H,8-9,15-17,28H2,(H,30,31);3-6,9-12,17H,2,7-8,13-14H2,1H3;1-4,10-11H,5,9H2;1H4;1H;;1H2/q;;;;;;+1;/p-1
InChIKeyBTYVATFGNFUKPQ-UHFFFAOYSA-M
XLogP10.24
TPSA383.32 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001729.03
LogP ≤ 510.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 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
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
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;[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(=O)(=O)C3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)C3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1.NCc1cccc(B(O)O)c1.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is BTYVATFGNFUKPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30N2O5S.C27H26N2O5S.C22H22BrNO5S.C7H10BNO2.CH4.ClH.Li.H2O/c1-2-35-29(32)17-23-7-3-4-9-28(23)36-19-21-15-26(22-8-5-6-20(14-22)18-30)25-12-13-31(27(25)16-21)37(33,34)24-10-11-24;28-16-18-4-3-6-20(12-18)24-13-19(17-34-26-7-2-1-5-21(26)15-27(30)31)14-25-23(24)10-11-29(25)35(32,33)22-8-9-22;1-2-28-22(25)13-16-5-3-4-6-21(16)29-14-15-11-19(23)18-9-10-24(20(18)12-15)30(26,27)17-7-8-17;9-5-6-2-1-3-7(4-6)8(10)11;;;;/h3-9,12-16,24H,2,10-11,17-19,30H2,1H3;1-7,10-14,22H,8-9,15-17,28H2,(H,30,31);3-6,9-12,17H,2,7-8,13-14H2,1H3;1-4,10-11H,5,9H2;1H4;1H;;1H2/q;;;;;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 1729.03 g/mol, XLogP of 10.24, 29 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157396034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).