methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate

C27H40ClN3O3Si — CID 167678078

About methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate

methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate (PubChem CID 167678078) has the molecular formula C27H40ClN3O3Si and a molecular weight of 518.17 g/mol. Its IUPAC name is methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate
• PubChem CID: 167678078
• Molecular Formula: C27H40ClN3O3Si
• Molecular Weight: 518.17 g/mol
• Exact Mass: 517.25
• IUPAC Name: methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate
• SMILES: CCc1nn(C)c(C)c1-c1c(Cl)ccc2c1c(C)c(C(=O)OC)n2CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H40ClN3O3Si/c1-11-20-23(18(3)30(7)29-20)24-19(28)13-14-21-22(24)17(2)25(26(32)33-8)31(21)15-12-16-34-35(9,10)27(4,5)6/h13-14H,11-12,15-16H2,1-10H3
• InChIKey: VCPGIUHCEQOBQT-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 58.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.17
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate?

The IUPAC name of methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate (CID 167678078) is methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate.

What is the SMILES notation for methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate?

The canonical SMILES for methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate is CCc1nn(C)c(C)c1-c1c(Cl)ccc2c1c(C)c(C(=O)OC)n2CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate?

The InChIKey is VCPGIUHCEQOBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN3O3Si/c1-11-20-23(18(3)30(7)29-20)24-19(28)13-14-21-22(24)17(2)25(26(32)33-8)31(21)15-12-16-34-35(9,10)27(4,5)6/h13-14H,11-12,15-16H2,1-10H3.

What are the key properties of methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate?

methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate has a molecular weight of 518.17 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate is sourced from PubChem (CID 167678078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).