methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate

C38H56ClN3O6SSi2 — CID 171478453

About methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate

methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate (PubChem CID 171478453) has the molecular formula C38H56ClN3O6SSi2 and a molecular weight of 774.57 g/mol. Its IUPAC name is methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
• PubChem CID: 171478453
• Molecular Formula: C38H56ClN3O6SSi2
• Molecular Weight: 774.57 g/mol
• Exact Mass: 773.31
• IUPAC Name: methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2cc(Cl)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C38H56ClN3O6SSi2/c1-24(2)50(25(3)4,26(5)6)19-18-30-20-32(39)22-36-37(30)31(23-41(36)51(27(7)8,28(9)10)29(11)12)21-35(38(43)48-13)40-49(46,47)34-16-14-33(15-17-34)42(44)45/h14-17,20,22-29,35,40H,21H2,1-13H3/t35-/m0/s1
• InChIKey: KIANJUYSQRYAIE-DHUJRADRSA-N
• XLogP: 9.86
• TPSA: 120.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.57
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate (CID 171478453) is methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate is COC(=O)[C@H](Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2cc(Cl)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?

The InChIKey is KIANJUYSQRYAIE-DHUJRADRSA-N. The full InChI is InChI=1S/C38H56ClN3O6SSi2/c1-24(2)50(25(3)4,26(5)6)19-18-30-20-32(39)22-36-37(30)31(23-41(36)51(27(7)8,28(9)10)29(11)12)21-35(38(43)48-13)40-49(46,47)34-16-14-33(15-17-34)42(44)45/h14-17,20,22-29,35,40H,21H2,1-13H3/t35-/m0/s1.

What are the key properties of methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?

methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 774.57 g/mol, XLogP of 9.86, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 171478453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).