ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate

C31H46FN3O4Si — CID 164944084

About ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate (PubChem CID 164944084) has the molecular formula C31H46FN3O4Si and a molecular weight of 571.81 g/mol. Its IUPAC name is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate
• PubChem CID: 164944084
• Molecular Formula: C31H46FN3O4Si
• Molecular Weight: 571.81 g/mol
• Exact Mass: 571.32
• IUPAC Name: ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate
• SMILES: CCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(F)cc2n1C/C=C\COCc1nn(C)c(C)c1C
• InChI: InChI=1S/C31H46FN3O4Si/c1-10-38-30(36)29-26(14-13-19-39-40(8,9)31(4,5)6)25-16-15-24(32)20-28(25)35(29)17-11-12-18-37-21-27-22(2)23(3)34(7)33-27/h11-12,15-16,20H,10,13-14,17-19,21H2,1-9H3/b12-11-
• InChIKey: XEOXXQLTJYSVDO-QXMHVHEDSA-N
• XLogP: 7.03
• TPSA: 67.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.81
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate?

The IUPAC name of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate (CID 164944084) is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate.

What is the SMILES notation for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate?

The canonical SMILES for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate is CCOC(=O)c1c(CCCO[Si](C)(C)C(C)(C)C)c2ccc(F)cc2n1C/C=C\COCc1nn(C)c(C)c1C.

What is the InChIKey of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate?

The InChIKey is XEOXXQLTJYSVDO-QXMHVHEDSA-N. The full InChI is InChI=1S/C31H46FN3O4Si/c1-10-38-30(36)29-26(14-13-19-39-40(8,9)31(4,5)6)25-16-15-24(32)20-28(25)35(29)17-11-12-18-37-21-27-22(2)23(3)34(7)33-27/h11-12,15-16,20H,10,13-14,17-19,21H2,1-9H3/b12-11-.

What are the key properties of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate?

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate has a molecular weight of 571.81 g/mol, XLogP of 7.03, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-1-[(Z)-4-[(1,4,5-trimethylpyrazol-3-yl)methoxy]but-2-enyl]indole-2-carboxylate is sourced from PubChem (CID 164944084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).