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

C26H37ClIN3O3Si — CID 163282802

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

methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-3-methylindole-2-carboxylate (PubChem CID 163282802) has the molecular formula C26H37ClIN3O3Si and a molecular weight of 630.04 g/mol. Its IUPAC name is methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-[3-(iodomethyl)-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-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-3-methylindole-2-carboxylate
• PubChem CID: 163282802
• Molecular Formula: C26H37ClIN3O3Si
• Molecular Weight: 630.04 g/mol
• Exact Mass: 629.13
• IUPAC Name: methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-3-methylindole-2-carboxylate
• SMILES: COC(=O)c1c(C)c2c(-c3c(CI)nn(C)c3C)c(Cl)ccc2n1CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H37ClIN3O3Si/c1-16-21-20(12-11-18(27)23(21)22-17(2)30(6)29-19(22)15-28)31(24(16)25(32)33-7)13-10-14-34-35(8,9)26(3,4)5/h11-12H,10,13-15H2,1-9H3
• InChIKey: KKYZDJPDEHBKHX-UHFFFAOYSA-N
• XLogP: 7.45
• 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	630.04
LogP ≤ 5	7.45
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-[3-(iodomethyl)-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-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-3-methylindole-2-carboxylate (CID 163282802) is methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-[3-(iodomethyl)-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-(iodomethyl)-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-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-3-methylindole-2-carboxylate is COC(=O)c1c(C)c2c(-c3c(CI)nn(C)c3C)c(Cl)ccc2n1CCCO[Si](C)(C)C(C)(C)C.

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

The InChIKey is KKYZDJPDEHBKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClIN3O3Si/c1-16-21-20(12-11-18(27)23(21)22-17(2)30(6)29-19(22)15-28)31(24(16)25(32)33-7)13-10-14-34-35(8,9)26(3,4)5/h11-12H,10,13-15H2,1-9H3.

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

methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-3-methylindole-2-carboxylate has a molecular weight of 630.04 g/mol, XLogP of 7.45, 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-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-3-methylindole-2-carboxylate is sourced from PubChem (CID 163282802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).