tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate

C37H32FN3O2S — CID 68927433

IUPACtert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2c(/C=C/c3cccs3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C37H32FN3O2S/c1-36(2,3)43-35(42)39-33-24-30-32(22-21-29-20-13-23-44-29)40-41(34(30)25-31(33)38)37(26-14-7-4-8-15-26,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-25H,1-3H3,(H,39,42)/b22-21+
InChIKeyFEUPLHNUZKXBNA-QURGRASLSA-N
MW601.75 g/mol
LogP9.59
Rot. Bonds7

About tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate

tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate (PubChem CID 68927433) has the molecular formula C37H32FN3O2S and a molecular weight of 601.75 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate
PubChem CID68927433
Molecular FormulaC37H32FN3O2S
Molecular Weight601.75 g/mol
Exact Mass601.22
IUPAC Nametert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2c(/C=C/c3cccs3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C37H32FN3O2S/c1-36(2,3)43-35(42)39-33-24-30-32(22-21-29-20-13-23-44-29)40-41(34(30)25-31(33)38)37(26-14-7-4-8-15-26,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-25H,1-3H3,(H,39,42)/b22-21+
InChIKeyFEUPLHNUZKXBNA-QURGRASLSA-N
XLogP9.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate (CID 68927433) is tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cc2c(/C=C/c3cccs3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate?
The InChIKey is FEUPLHNUZKXBNA-QURGRASLSA-N. The full InChI is InChI=1S/C37H32FN3O2S/c1-36(2,3)43-35(42)39-33-24-30-32(22-21-29-20-13-23-44-29)40-41(34(30)25-31(33)38)37(26-14-7-4-8-15-26,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-25H,1-3H3,(H,39,42)/b22-21+.
What are the key properties of tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate?
tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate has a molecular weight of 601.75 g/mol, XLogP of 9.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-fluoro-3-[(E)-2-thiophen-2-ylethenyl]-1-tritylindazol-5-yl]carbamate is sourced from PubChem (CID 68927433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).