ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate

C28H44N3O4Si+ — CID 153463126

About ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate (PubChem CID 153463126) has the molecular formula C28H44N3O4Si+ and a molecular weight of 514.76 g/mol. Its IUPAC name is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate
• PubChem CID: 153463126
• Molecular Formula: C28H44N3O4Si+
• Molecular Weight: 514.76 g/mol
• Exact Mass: 514.31
• IUPAC Name: ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(CC)[nH][n+](C)c3CO)c(C)ccc2c1CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H43N3O4Si/c1-10-21-24(22(17-32)31(7)30-21)23-18(3)14-15-20-19(26(29-25(20)23)27(33)34-11-2)13-12-16-35-36(8,9)28(4,5)6/h14-15,32H,10-13,16-17H2,1-9H3,(H,29,33)/p+1
• InChIKey: HFTGXQUGNXIWFX-UHFFFAOYSA-O
• XLogP: 5.48
• TPSA: 91.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate?

The IUPAC name of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate (CID 153463126) is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(CC)[nH][n+](C)c3CO)c(C)ccc2c1CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate?

The InChIKey is HFTGXQUGNXIWFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H43N3O4Si/c1-10-21-24(22(17-32)31(7)30-21)23-18(3)14-15-20-19(26(29-25(20)23)27(33)34-11-2)13-12-16-35-36(8,9)28(4,5)6/h14-15,32H,10-13,16-17H2,1-9H3,(H,29,33)/p+1.

What are the key properties of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate?

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate has a molecular weight of 514.76 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[5-ethyl-3-(hydroxymethyl)-2-methyl-1H-pyrazol-2-ium-4-yl]-6-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 153463126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).