methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate

C41H55N3O8SSi — CID 71505015

About methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate

methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate (PubChem CID 71505015) has the molecular formula C41H55N3O8SSi and a molecular weight of 778.06 g/mol. Its IUPAC name is methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate
• PubChem CID: 71505015
• Molecular Formula: C41H55N3O8SSi
• Molecular Weight: 778.06 g/mol
• Exact Mass: 777.35
• IUPAC Name: methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate
• SMILES: COC(=O)/C(=C/c1cn(S(=O)(=O)c2ccccc2)c2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12)c1ccn([Si](C(C)C)(C(C)C)C(C)C)c1
• InChI: InChI=1S/C41H55N3O8SSi/c1-27(2)54(28(3)4,29(5)6)42-23-22-30(25-42)33(37(45)50-13)24-31-26-43(53(48,49)32-18-15-14-16-19-32)34-20-17-21-35(36(31)34)44(38(46)51-40(7,8)9)39(47)52-41(10,11)12/h14-29H,1-13H3/b33-24+
• InChIKey: SJHYSTQGSUGBTI-IWBSIUBASA-N
• XLogP: 10.09
• TPSA: 126.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.06
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate (CID 71505015) is methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate is COC(=O)/C(=C/c1cn(S(=O)(=O)c2ccccc2)c2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12)c1ccn([Si](C(C)C)(C(C)C)C(C)C)c1.

What is the InChIKey of methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate?

The InChIKey is SJHYSTQGSUGBTI-IWBSIUBASA-N. The full InChI is InChI=1S/C41H55N3O8SSi/c1-27(2)54(28(3)4,29(5)6)42-23-22-30(25-42)33(37(45)50-13)24-31-26-43(53(48,49)32-18-15-14-16-19-32)34-20-17-21-35(36(31)34)44(38(46)51-40(7,8)9)39(47)52-41(10,11)12/h14-29H,1-13H3/b33-24+.

What are the key properties of methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate?

methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate has a molecular weight of 778.06 g/mol, XLogP of 10.09, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 71505015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).