tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate

C35H40FN3O4 — CID 175353524

About tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate (PubChem CID 175353524) has the molecular formula C35H40FN3O4 and a molecular weight of 585.72 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate
• PubChem CID: 175353524
• Molecular Formula: C35H40FN3O4
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.30
• IUPAC Name: tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate
• SMILES: CCC(=C(c1ccc(OCCNC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)c(F)nn2C1CCCCO1)c1ccccc1
• InChI: InChI=1S/C35H40FN3O4/c1-5-28(24-11-7-6-8-12-24)32(25-14-17-27(18-15-25)41-22-20-37-34(40)43-35(2,3)4)26-16-19-30-29(23-26)33(36)38-39(30)31-13-9-10-21-42-31/h6-8,11-12,14-19,23,31H,5,9-10,13,20-22H2,1-4H3,(H,37,40)
• InChIKey: NUKVYNPCZDLIEV-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate (CID 175353524) is tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate is CCC(=C(c1ccc(OCCNC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)c(F)nn2C1CCCCO1)c1ccccc1.

What is the InChIKey of tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate?

The InChIKey is NUKVYNPCZDLIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN3O4/c1-5-28(24-11-7-6-8-12-24)32(25-14-17-27(18-15-25)41-22-20-37-34(40)43-35(2,3)4)26-16-19-30-29(23-26)33(36)38-39(30)31-13-9-10-21-42-31/h6-8,11-12,14-19,23,31H,5,9-10,13,20-22H2,1-4H3,(H,37,40).

What are the key properties of tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate?

tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate has a molecular weight of 585.72 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 175353524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).