3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

C35H46N4O3Si — CID 77211930

About 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 77211930) has the molecular formula C35H46N4O3Si and a molecular weight of 598.86 g/mol. Its IUPAC name is 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 77211930
• Molecular Formula: C35H46N4O3Si
• Molecular Weight: 598.86 g/mol
• Exact Mass: 598.33
• IUPAC Name: 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: COc1cc(C(=O)C=CN2CCC(c3cc4ccccc4n3CCO[Si](C)(C)C(C)(C)C)CC2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C35H46N4O3Si/c1-26-24-38(25-36-26)31-13-12-29(23-34(31)41-5)33(40)16-19-37-17-14-27(15-18-37)32-22-28-10-8-9-11-30(28)39(32)20-21-42-43(6,7)35(2,3)4/h8-13,16,19,22-25,27H,14-15,17-18,20-21H2,1-7H3
• InChIKey: YQKPXMXVKGNGRS-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 61.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.86
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (CID 77211930) is 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is COc1cc(C(=O)C=CN2CCC(c3cc4ccccc4n3CCO[Si](C)(C)C(C)(C)C)CC2)ccc1-n1cnc(C)c1.

What is the InChIKey of 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is YQKPXMXVKGNGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O3Si/c1-26-24-38(25-36-26)31-13-12-29(23-34(31)41-5)33(40)16-19-37-17-14-27(15-18-37)32-22-28-10-8-9-11-30(28)39(32)20-21-42-43(6,7)35(2,3)4/h8-13,16,19,22-25,27H,14-15,17-18,20-21H2,1-7H3.

What are the key properties of 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 598.86 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 77211930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).