(1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine

C28H33ClN2O3SSi — CID 90341927

About (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine

(1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine (PubChem CID 90341927) has the molecular formula C28H33ClN2O3SSi and a molecular weight of 541.19 g/mol. Its IUPAC name is (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine.

Molecular Properties

• Compound Name: (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine
• PubChem CID: 90341927
• Molecular Formula: C28H33ClN2O3SSi
• Molecular Weight: 541.19 g/mol
• Exact Mass: 540.17
• IUPAC Name: (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](c1cccc(Cl)c1)[C@H](N)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H33ClN2O3SSi/c1-28(2,3)36(4,5)34-27(21-13-11-14-22(29)18-21)26(30)25-19-20-12-9-10-17-24(20)31(25)35(32,33)23-15-7-6-8-16-23/h6-19,26-27H,30H2,1-5H3/t26-,27-/m1/s1
• InChIKey: HLBVSJJCQYRVIG-KAYWLYCHSA-N
• XLogP: 7.29
• TPSA: 74.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.19
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine?

The IUPAC name of (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine (CID 90341927) is (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine.

What is the SMILES notation for (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine?

The canonical SMILES for (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine is CC(C)(C)[Si](C)(C)O[C@H](c1cccc(Cl)c1)[C@H](N)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine?

The InChIKey is HLBVSJJCQYRVIG-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H33ClN2O3SSi/c1-28(2,3)36(4,5)34-27(21-13-11-14-22(29)18-21)26(30)25-19-20-12-9-10-17-24(20)31(25)35(32,33)23-15-7-6-8-16-23/h6-19,26-27H,30H2,1-5H3/t26-,27-/m1/s1.

What are the key properties of (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine?

(1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine has a molecular weight of 541.19 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-[1-(benzenesulfonyl)indol-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethanamine is sourced from PubChem (CID 90341927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).