tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate

C25H30BrFN4O4 — CID 139317845

IUPACtert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H30BrFN4O4/c1-25(2,3)35-24(33)31(5)15-22(32)30(4)11-6-12-34-17-8-10-18(20(27)14-17)23-19-9-7-16(26)13-21(19)28-29-23/h7-10,13-14H,6,11-12,15H2,1-5H3,(H,28,29)
InChIKeyPMIKJMGDNUJNOX-UHFFFAOYSA-N
MW549.44 g/mol
LogP5.23
Rot. Bonds8

About tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 139317845) has the molecular formula C25H30BrFN4O4 and a molecular weight of 549.44 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate
PubChem CID139317845
Molecular FormulaC25H30BrFN4O4
Molecular Weight549.44 g/mol
Exact Mass548.14
IUPAC Nametert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H30BrFN4O4/c1-25(2,3)35-24(33)31(5)15-22(32)30(4)11-6-12-34-17-8-10-18(20(27)14-17)23-19-9-7-16(26)13-21(19)28-29-23/h7-10,13-14H,6,11-12,15H2,1-5H3,(H,28,29)
InChIKeyPMIKJMGDNUJNOX-UHFFFAOYSA-N
XLogP5.23
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate (CID 139317845) is tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate is CN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is PMIKJMGDNUJNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN4O4/c1-25(2,3)35-24(33)31(5)15-22(32)30(4)11-6-12-34-17-8-10-18(20(27)14-17)23-19-9-7-16(26)13-21(19)28-29-23/h7-10,13-14H,6,11-12,15H2,1-5H3,(H,28,29).
What are the key properties of tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 549.44 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl-methylamino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 139317845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).