tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate

C17H23BrFN3O2 — CID 177232727

IUPACtert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCF)CCn1cc2cc(Br)ccc2n1
InChIInChI=1S/C17H23BrFN3O2/c1-17(2,3)24-16(23)21(8-4-7-19)9-10-22-12-13-11-14(18)5-6-15(13)20-22/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyMZRBIZQHKMOTOI-UHFFFAOYSA-N
MW400.29 g/mol
LogP4.40
Rot. Bonds6

About tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate

tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 177232727) has the molecular formula C17H23BrFN3O2 and a molecular weight of 400.29 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate
PubChem CID177232727
Molecular FormulaC17H23BrFN3O2
Molecular Weight400.29 g/mol
Exact Mass399.10
IUPAC Nametert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCF)CCn1cc2cc(Br)ccc2n1
InChIInChI=1S/C17H23BrFN3O2/c1-17(2,3)24-16(23)21(8-4-7-19)9-10-22-12-13-11-14(18)5-6-15(13)20-22/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyMZRBIZQHKMOTOI-UHFFFAOYSA-N
XLogP4.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-Boc-5-bromoindole
CID 2728482
5-Bromo-1H-indazole, N1-BOC protected
CID 22832025
6-Bromo-1H-indazole, N1-BOC protected
CID 37819135
5-Bromo-2-methyl-2H-indazole
CID 11514007
5-Bromo-1-methyl-1H-indazole
CID 22558725
5-Bromo-2-ethyl-2H-indazole
CID 22558977
2-Acetyl-5-bromo-2H-indazole
CID 51063941
5-Bromo-1-isopropylindazole
CID 53216940
5-Bromo-2-isopropyl-2H-indazole
CID 53216941
5-Bromo-6-fluoro-1-methyl-1H-indazole
CID 57917274
5-Bromo-6-fluoro-2-methyl-2h-indazole
CID 131489264
5-Bromo-4-fluoro-1-methyl-1h-indazole
CID 69079347

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate (CID 177232727) is tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate is CC(C)(C)OC(=O)N(CCCF)CCn1cc2cc(Br)ccc2n1.
What is the InChIKey of tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate?
The InChIKey is MZRBIZQHKMOTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFN3O2/c1-17(2,3)24-16(23)21(8-4-7-19)9-10-22-12-13-11-14(18)5-6-15(13)20-22/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate?
tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 400.29 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromoindazol-2-yl)ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 177232727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).