N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide

C18H25BrN4O2 — CID 165362223

IUPACN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide
SMILESCCCCn1nc(C(=O)NC(C(N)=O)C(C)(C)C)c2cc(Br)ccc21
InChIInChI=1S/C18H25BrN4O2/c1-5-6-9-23-13-8-7-11(19)10-12(13)14(22-23)17(25)21-15(16(20)24)18(2,3)4/h7-8,10,15H,5-6,9H2,1-4H3,(H2,20,24)(H,21,25)
InChIKeyDIOILIVJIIJFPO-UHFFFAOYSA-N
MW409.33 g/mol
LogP3.23
Rot. Bonds6

About N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide

N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide (PubChem CID 165362223) has the molecular formula C18H25BrN4O2 and a molecular weight of 409.33 g/mol. Its IUPAC name is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide
PubChem CID165362223
Molecular FormulaC18H25BrN4O2
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide
SMILESCCCCn1nc(C(=O)NC(C(N)=O)C(C)(C)C)c2cc(Br)ccc21
InChIInChI=1S/C18H25BrN4O2/c1-5-6-9-23-13-8-7-11(19)10-12(13)14(22-23)17(25)21-15(16(20)24)18(2,3)4/h7-8,10,15H,5-6,9H2,1-4H3,(H2,20,24)(H,21,25)
InChIKeyDIOILIVJIIJFPO-UHFFFAOYSA-N
XLogP3.23
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide?
The IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide (CID 165362223) is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide.
What is the SMILES notation for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide?
The canonical SMILES for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide is CCCCn1nc(C(=O)NC(C(N)=O)C(C)(C)C)c2cc(Br)ccc21.
What is the InChIKey of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide?
The InChIKey is DIOILIVJIIJFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O2/c1-5-6-9-23-13-8-7-11(19)10-12(13)14(22-23)17(25)21-15(16(20)24)18(2,3)4/h7-8,10,15H,5-6,9H2,1-4H3,(H2,20,24)(H,21,25).
What are the key properties of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide?
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide has a molecular weight of 409.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-bromo-1-butylindazole-3-carboxamide is sourced from PubChem (CID 165362223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).