tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate

C21H21F2N3O2 — CID 59797163

IUPACtert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate
SMILESCn1nc(/C=C/c2cccc(F)c2)c2cc(NC(=O)OC(C)(C)C)c(F)cc21
InChIInChI=1S/C21H21F2N3O2/c1-21(2,3)28-20(27)24-18-11-15-17(25-26(4)19(15)12-16(18)23)9-8-13-6-5-7-14(22)10-13/h5-12H,1-4H3,(H,24,27)/b9-8+
InChIKeyUNUVZLHZIOLWIH-CMDGGOBGSA-N
MW385.41 g/mol
LogP5.37
Rot. Bonds3

About tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate

tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate (PubChem CID 59797163) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate
PubChem CID59797163
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Nametert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate
SMILESCn1nc(/C=C/c2cccc(F)c2)c2cc(NC(=O)OC(C)(C)C)c(F)cc21
InChIInChI=1S/C21H21F2N3O2/c1-21(2,3)28-20(27)24-18-11-15-17(25-26(4)19(15)12-16(18)23)9-8-13-6-5-7-14(22)10-13/h5-12H,1-4H3,(H,24,27)/b9-8+
InChIKeyUNUVZLHZIOLWIH-CMDGGOBGSA-N
XLogP5.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-Dimethylethyl 5-amino-1H-indazole-1-carboxylate
CID 19800556
N-[(4-Fluorophenyl)methyl]-2-(3-methyl-1H-indazol-1-YL)acetamide
CID 16016607
N-[(2-Fluorophenyl)methyl]-2-(3-methyl-1H-indazol-1-YL)acetamide
CID 4546856
2-(3-methyl-1H-indazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 22509827
tert-butyl N-[1-[3-ethyl-6-(trifluoromethyl)indazol-1-yl]propan-2-yl]carbamate
CID 18546217
tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate
CID 18546226
tert-butyl N-[1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate
CID 18546237
N-(2,4-difluorophenyl)-1-(2-methylpropyl)indazol-5-amine
CID 21894790
1h-Indazole-1-carboxylic acid,5-amino-3-(3-fluorophenyl)-,1,1-dimethylethyl ester
CID 22260624
1h-Indazole-1-carboxylic acid,5-(aminomethyl)-3-(3-fluorophenyl)-,1,1-dimethylethyl ester
CID 22260694
1h-Indazole-1-carboxylic acid,5-(azidomethyl)-3-(3-fluorophenyl)-,1,1-dimethylethyl ester
CID 22260873
1h-Indazole-1-carboxylic acid,3-(3-fluorophenyl)-5-nitro-,1,1-dimethylethyl ester
CID 22260879

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate (CID 59797163) is tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate is Cn1nc(/C=C/c2cccc(F)c2)c2cc(NC(=O)OC(C)(C)C)c(F)cc21.
What is the InChIKey of tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate?
The InChIKey is UNUVZLHZIOLWIH-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-21(2,3)28-20(27)24-18-11-15-17(25-26(4)19(15)12-16(18)23)9-8-13-6-5-7-14(22)10-13/h5-12H,1-4H3,(H,24,27)/b9-8+.
What are the key properties of tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate?
tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate has a molecular weight of 385.41 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1-methylindazol-5-yl]carbamate is sourced from PubChem (CID 59797163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).