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

C27H43N3O4Si — CID 167602516

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

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane (PubChem CID 167602516) has the molecular formula C27H43N3O4Si and a molecular weight of 501.74 g/mol. Its IUPAC name is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane.

Molecular Properties

• Compound Name: ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane
• PubChem CID: 167602516
• Molecular Formula: C27H43N3O4Si
• Molecular Weight: 501.74 g/mol
• Exact Mass: 501.30
• IUPAC Name: ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane
• SMILES: C.CCOC(=O)c1[nH]c2c(-c3c(CC)n[nH]c3CO)cccc2c1CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H39N3O4Si.CH4/c1-8-20-22(21(16-30)29-28-20)19-13-10-12-17-18(24(27-23(17)19)25(31)32-9-2)14-11-15-33-34(6,7)26(3,4)5;/h10,12-13,27,30H,8-9,11,14-16H2,1-7H3,(H,28,29);1H4
• InChIKey: JXVFJGGPPVMXDW-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 100.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.74
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane (CID 167602516) is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane.

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

The canonical SMILES for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane is C.CCOC(=O)c1[nH]c2c(-c3c(CC)n[nH]c3CO)cccc2c1CCCO[Si](C)(C)C(C)(C)C.

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

The InChIKey is JXVFJGGPPVMXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4Si.CH4/c1-8-20-22(21(16-30)29-28-20)19-13-10-12-17-18(24(27-23(17)19)25(31)32-9-2)14-11-15-33-34(6,7)26(3,4)5;/h10,12-13,27,30H,8-9,11,14-16H2,1-7H3,(H,28,29);1H4.

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

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane has a molecular weight of 501.74 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane is sourced from PubChem (CID 167602516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).