methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate

C35H26FN3O2 — CID 68930195

IUPACmethyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate
SMILESCOC(=O)c1cc2c(C=Cc3cccnc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C35H26FN3O2/c1-41-34(40)29-22-30-32(20-19-25-12-11-21-37-24-25)38-39(33(30)23-31(29)36)35(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-24H,1H3
InChIKeyTUIFIKGNVULRCN-UHFFFAOYSA-N
MW539.61 g/mol
LogP7.37
Rot. Bonds7

About methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate

methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate (PubChem CID 68930195) has the molecular formula C35H26FN3O2 and a molecular weight of 539.61 g/mol. Its IUPAC name is methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate
PubChem CID68930195
Molecular FormulaC35H26FN3O2
Molecular Weight539.61 g/mol
Exact Mass539.20
IUPAC Namemethyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate
SMILESCOC(=O)c1cc2c(C=Cc3cccnc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C35H26FN3O2/c1-41-34(40)29-22-30-32(20-19-25-12-11-21-37-24-25)38-39(33(30)23-31(29)36)35(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-24H,1H3
InChIKeyTUIFIKGNVULRCN-UHFFFAOYSA-N
XLogP7.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 57.37
H-Bond Donors ≤ 50
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 methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate?
The IUPAC name of methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate (CID 68930195) is methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate.
What is the SMILES notation for methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate?
The canonical SMILES for methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate is COC(=O)c1cc2c(C=Cc3cccnc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate?
The InChIKey is TUIFIKGNVULRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN3O2/c1-41-34(40)29-22-30-32(20-19-25-12-11-21-37-24-25)38-39(33(30)23-31(29)36)35(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-24H,1H3.
What are the key properties of methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate?
methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-3-(2-pyridin-3-ylethenyl)-1-tritylindazole-5-carboxylate is sourced from PubChem (CID 68930195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).