N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide

C23H20BrN5O2 — CID 122196198

IUPACN-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide
SMILESNc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4Br)cc3)c12
InChIInChI=1S/C23H20BrN5O2/c24-18-6-2-1-4-17(18)23(31)27-13-12-26-22(30)15-10-8-14(9-11-15)16-5-3-7-19-20(16)21(25)29-28-19/h1-11H,12-13H2,(H,26,30)(H,27,31)(H3,25,28,29)
InChIKeyOKHCJZLKVVFPLZ-UHFFFAOYSA-N
MW478.35 g/mol
LogP3.73
Rot. Bonds6

About N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide

N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide (PubChem CID 122196198) has the molecular formula C23H20BrN5O2 and a molecular weight of 478.35 g/mol. Its IUPAC name is N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide
PubChem CID122196198
Molecular FormulaC23H20BrN5O2
Molecular Weight478.35 g/mol
Exact Mass477.08
IUPAC NameN-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide
SMILESNc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4Br)cc3)c12
InChIInChI=1S/C23H20BrN5O2/c24-18-6-2-1-4-17(18)23(31)27-13-12-26-22(30)15-10-8-14(9-11-15)16-5-3-7-19-20(16)21(25)29-28-19/h1-11H,12-13H2,(H,26,30)(H,27,31)(H3,25,28,29)
InChIKeyOKHCJZLKVVFPLZ-UHFFFAOYSA-N
XLogP3.73
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide?
The IUPAC name of N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide (CID 122196198) is N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide.
What is the SMILES notation for N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide?
The canonical SMILES for N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide is Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4Br)cc3)c12.
What is the InChIKey of N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide?
The InChIKey is OKHCJZLKVVFPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O2/c24-18-6-2-1-4-17(18)23(31)27-13-12-26-22(30)15-10-8-14(9-11-15)16-5-3-7-19-20(16)21(25)29-28-19/h1-11H,12-13H2,(H,26,30)(H,27,31)(H3,25,28,29).
What are the key properties of N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide?
N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide has a molecular weight of 478.35 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-amino-1H-indazol-4-yl)benzoyl]amino]ethyl]-2-bromobenzamide is sourced from PubChem (CID 122196198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).