3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde

C46H51ClN6O8 — CID 167232459

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde (PubChem CID 167232459) has the molecular formula C46H51ClN6O8 and a molecular weight of 851.40 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde
• PubChem CID: 167232459
• Molecular Formula: C46H51ClN6O8
• Molecular Weight: 851.40 g/mol
• Exact Mass: 850.35
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde
• SMILES: Cc1cc(OCCCc2c(C=O)n(C)c3c(-c4c(C)nn(CCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C46H51ClN6O8/c1-27-24-31(25-28(2)42(27)47)61-20-8-13-32-33-10-6-11-34(43(33)51(5)38(32)26-54)40-29(3)50-52(30(40)4)18-9-19-59-22-23-60-21-17-48-36-14-7-12-35-41(36)46(58)53(45(35)57)37-15-16-39(55)49-44(37)56/h6-7,10-12,14,24-26,37,48H,8-9,13,15-23H2,1-5H3,(H,49,55,56)
• InChIKey: SVPZHZQGCPXILN-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 163.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.40
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde (CID 167232459) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde is Cc1cc(OCCCc2c(C=O)n(C)c3c(-c4c(C)nn(CCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde?

The InChIKey is SVPZHZQGCPXILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClN6O8/c1-27-24-31(25-28(2)42(27)47)61-20-8-13-32-33-10-6-11-34(43(33)51(5)38(32)26-54)40-29(3)50-52(30(40)4)18-9-19-59-22-23-60-21-17-48-36-14-7-12-35-41(36)46(58)53(45(35)57)37-15-16-39(55)49-44(37)56/h6-7,10-12,14,24-26,37,48H,8-9,13,15-23H2,1-5H3,(H,49,55,56).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde has a molecular weight of 851.40 g/mol, XLogP of 6.69, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propyl]-3,5-dimethylpyrazol-4-yl]-1-methylindole-2-carbaldehyde is sourced from PubChem (CID 167232459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).