benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate

C43H48N2O3SSi — CID 146168867

About benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate

benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate (PubChem CID 146168867) has the molecular formula C43H48N2O3SSi and a molecular weight of 701.02 g/mol. Its IUPAC name is benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate
• PubChem CID: 146168867
• Molecular Formula: C43H48N2O3SSi
• Molecular Weight: 701.02 g/mol
• Exact Mass: 700.32
• IUPAC Name: benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate
• SMILES: COc1ccc(-c2c3c(c(-c4cccs4)c4c2ccc2c4ccn2[Si](C(C)C)(C(C)C)C(C)C)CCN(C(=O)OCc2ccccc2)C3)cc1
• InChI: InChI=1S/C43H48N2O3SSi/c1-28(2)50(29(3)4,30(5)6)45-24-22-35-38(45)20-19-36-40(32-15-17-33(47-7)18-16-32)37-26-44(43(46)48-27-31-12-9-8-10-13-31)23-21-34(37)42(41(35)36)39-14-11-25-49-39/h8-20,22,24-25,28-30H,21,23,26-27H2,1-7H3
• InChIKey: QQDKHBIOHWUPBP-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 43.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.02
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
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 benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate?

The IUPAC name of benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate (CID 146168867) is benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate.

What is the SMILES notation for benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate?

The canonical SMILES for benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate is COc1ccc(-c2c3c(c(-c4cccs4)c4c2ccc2c4ccn2[Si](C(C)C)(C(C)C)C(C)C)CCN(C(=O)OCc2ccccc2)C3)cc1.

What is the InChIKey of benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate?

The InChIKey is QQDKHBIOHWUPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2O3SSi/c1-28(2)50(29(3)4,30(5)6)45-24-22-35-38(45)20-19-36-40(32-15-17-33(47-7)18-16-32)37-26-44(43(46)48-27-31-12-9-8-10-13-31)23-21-34(37)42(41(35)36)39-14-11-25-49-39/h8-20,22,24-25,28-30H,21,23,26-27H2,1-7H3.

What are the key properties of benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate?

benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate has a molecular weight of 701.02 g/mol, XLogP of 11.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-(4-methoxyphenyl)-11-thiophen-2-yl-3-tri(propan-2-yl)silyl-9,10-dihydro-7H-indolo[4,5-g]isoquinoline-8-carboxylate is sourced from PubChem (CID 146168867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).