methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate

C28H40ClN3O4SSi — CID 171725090

About methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate

methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 171725090) has the molecular formula C28H40ClN3O4SSi and a molecular weight of 578.25 g/mol. Its IUPAC name is methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 171725090
• Molecular Formula: C28H40ClN3O4SSi
• Molecular Weight: 578.25 g/mol
• Exact Mass: 577.22
• IUPAC Name: methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate
• SMILES: COC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)c(-c3cnn(C)c3)c2n1CCCSC(C)=O
• InChI: InChI=1S/C28H40ClN3O4SSi/c1-19(33)37-16-10-14-32-25-22(12-13-23(29)24(25)20-17-30-31(5)18-20)21(26(32)27(34)35-6)11-9-15-36-38(7,8)28(2,3)4/h12-13,17-18H,9-11,14-16H2,1-8H3
• InChIKey: BGATWPXMMOIMGF-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 75.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.25
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate (CID 171725090) is methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate.

What is the SMILES notation for methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate?

The canonical SMILES for methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate is COC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)c(-c3cnn(C)c3)c2n1CCCSC(C)=O.

What is the InChIKey of methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is BGATWPXMMOIMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O4SSi/c1-19(33)37-16-10-14-32-25-22(12-13-23(29)24(25)20-17-30-31(5)18-20)21(26(32)27(34)35-6)11-9-15-36-38(7,8)28(2,3)4/h12-13,17-18H,9-11,14-16H2,1-8H3.

What are the key properties of methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate?

methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 578.25 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 171725090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).