sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

C97H96BBrClN6NaO18S3 — CID 158335588

About sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 158335588) has the molecular formula C97H96BBrClN6NaO18S3 and a molecular weight of 1879.22 g/mol. Its IUPAC name is sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 158335588
• Molecular Formula: C97H96BBrClN6NaO18S3
• Molecular Weight: 1879.22 g/mol
• Exact Mass: 1876.48
• IUPAC Name: sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.Cc1ccc(S(=O)(=O)n2ccc3cc(COc4ccccc4CC(=O)O)cc(-c4cccc(CN)c4)c32)cc1.Cl.NCc1cccc(B(O)O)c1.[Na+].[OH-]
• InChI: InChI=1S/C33H32N2O5S.C31H28N2O5S.C26H24BrNO5S.C7H10BNO2.ClH.Na.H2O/c1-3-39-32(36)20-27-8-4-5-10-31(27)40-22-25-18-28-15-16-35(41(37,38)29-13-11-23(2)12-14-29)33(28)30(19-25)26-9-6-7-24(17-26)21-34;1-21-9-11-27(12-10-21)39(36,37)33-14-13-26-16-23(20-38-29-8-3-2-6-25(29)18-30(34)35)17-28(31(26)33)24-7-4-5-22(15-24)19-32;1-3-32-25(29)16-20-6-4-5-7-24(20)33-17-19-14-21-12-13-28(26(21)23(27)15-19)34(30,31)22-10-8-18(2)9-11-22;9-5-6-2-1-3-7(4-6)8(10)11;;;/h4-19H,3,20-22,34H2,1-2H3;2-17H,18-20,32H2,1H3,(H,34,35);4-15H,3,16-17H2,1-2H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;+1;/p-1
• InChIKey: CADMMNHGRALGOZ-UHFFFAOYSA-M
• XLogP: 13.22
• TPSA: 383.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1879.22
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?

The IUPAC name of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (CID 158335588) is sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.

What is the SMILES notation for sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?

The canonical SMILES for sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.Cc1ccc(S(=O)(=O)n2ccc3cc(COc4ccccc4CC(=O)O)cc(-c4cccc(CN)c4)c32)cc1.Cl.NCc1cccc(B(O)O)c1.[Na+].[OH-].

What is the InChIKey of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?

The InChIKey is CADMMNHGRALGOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H32N2O5S.C31H28N2O5S.C26H24BrNO5S.C7H10BNO2.ClH.Na.H2O/c1-3-39-32(36)20-27-8-4-5-10-31(27)40-22-25-18-28-15-16-35(41(37,38)29-13-11-23(2)12-14-29)33(28)30(19-25)26-9-6-7-24(17-26)21-34;1-21-9-11-27(12-10-21)39(36,37)33-14-13-26-16-23(20-38-29-8-3-2-6-25(29)18-30(34)35)17-28(31(26)33)24-7-4-5-22(15-24)19-32;1-3-32-25(29)16-20-6-4-5-7-24(20)33-17-19-14-21-12-13-28(26(21)23(27)15-19)34(30,31)22-10-8-18(2)9-11-22;9-5-6-2-1-3-7(4-6)8(10)11;;;/h4-19H,3,20-22,34H2,1-2H3;2-17H,18-20,32H2,1H3,(H,34,35);4-15H,3,16-17H2,1-2H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;+1;/p-1.

What are the key properties of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?

sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1879.22 g/mol, XLogP of 13.22, 29 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 158335588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).