tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate

C21H23ClFN3O2 — CID 172698350

IUPACtert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc2cc(Cl)c(-c3ccccc3F)cc2n1
InChIInChI=1S/C21H23ClFN3O2/c1-21(2,3)28-20(27)24-9-6-10-26-13-14-11-17(22)16(12-19(14)25-26)15-7-4-5-8-18(15)23/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,24,27)
InChIKeyCPVSIGDKYLWNRM-UHFFFAOYSA-N
MW403.89 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate

tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate (PubChem CID 172698350) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate
PubChem CID172698350
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Nametert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc2cc(Cl)c(-c3ccccc3F)cc2n1
InChIInChI=1S/C21H23ClFN3O2/c1-21(2,3)28-20(27)24-9-6-10-26-13-14-11-17(22)16(12-19(14)25-26)15-7-4-5-8-18(15)23/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,24,27)
InChIKeyCPVSIGDKYLWNRM-UHFFFAOYSA-N
XLogP5.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
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1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate (CID 172698350) is tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cc2cc(Cl)c(-c3ccccc3F)cc2n1.
What is the InChIKey of tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate?
The InChIKey is CPVSIGDKYLWNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-21(2,3)28-20(27)24-9-6-10-26-13-14-11-17(22)16(12-19(14)25-26)15-7-4-5-8-18(15)23/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate?
tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate has a molecular weight of 403.89 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate is sourced from PubChem (CID 172698350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).