2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid

C33H41N3O11S2Si — CID 164732482

IUPAC2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cn(COCC[Si](C)(C)C)c3cccc(N(CC(=O)O)S(=O)(=O)c4ccc(OC)cc4)c23)cc1
InChIInChI=1S/C33H41N3O11S2Si/c1-45-25-9-13-27(14-10-25)48(41,42)35(21-31(37)38)20-24-19-34(23-47-17-18-50(3,4)5)29-7-6-8-30(33(24)29)36(22-32(39)40)49(43,44)28-15-11-26(46-2)12-16-28/h6-16,19H,17-18,20-23H2,1-5H3,(H,37,38)(H,39,40)
InChIKeyOSHRCDXOKXWNDC-UHFFFAOYSA-N
MW747.92 g/mol
LogP4.53
Rot. Bonds18

About 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid

2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid (PubChem CID 164732482) has the molecular formula C33H41N3O11S2Si and a molecular weight of 747.92 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid
PubChem CID164732482
Molecular FormulaC33H41N3O11S2Si
Molecular Weight747.92 g/mol
Exact Mass747.20
IUPAC Name2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cn(COCC[Si](C)(C)C)c3cccc(N(CC(=O)O)S(=O)(=O)c4ccc(OC)cc4)c23)cc1
InChIInChI=1S/C33H41N3O11S2Si/c1-45-25-9-13-27(14-10-25)48(41,42)35(21-31(37)38)20-24-19-34(23-47-17-18-50(3,4)5)29-7-6-8-30(33(24)29)36(22-32(39)40)49(43,44)28-15-11-26(46-2)12-16-28/h6-16,19H,17-18,20-23H2,1-5H3,(H,37,38)(H,39,40)
InChIKeyOSHRCDXOKXWNDC-UHFFFAOYSA-N
XLogP4.53
TPSA181.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.92
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid (CID 164732482) is 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)Cc2cn(COCC[Si](C)(C)C)c3cccc(N(CC(=O)O)S(=O)(=O)c4ccc(OC)cc4)c23)cc1.
What is the InChIKey of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid?
The InChIKey is OSHRCDXOKXWNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O11S2Si/c1-45-25-9-13-27(14-10-25)48(41,42)35(21-31(37)38)20-24-19-34(23-47-17-18-50(3,4)5)29-7-6-8-30(33(24)29)36(22-32(39)40)49(43,44)28-15-11-26(46-2)12-16-28/h6-16,19H,17-18,20-23H2,1-5H3,(H,37,38)(H,39,40).
What are the key properties of 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid?
2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid has a molecular weight of 747.92 g/mol, XLogP of 4.53, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 164732482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).