4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide

C23H20BrN5O2 — CID 155529116

IUPAC4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide
SMILESNc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Br)cc4)cc3)ccc12
InChIInChI=1S/C23H20BrN5O2/c24-18-8-5-16(6-9-18)23(31)27-12-11-26-22(30)15-3-1-14(2-4-15)17-7-10-19-20(13-17)28-29-21(19)25/h1-10,13H,11-12H2,(H,26,30)(H,27,31)(H3,25,28,29)
InChIKeyXCTXVINXIUDVJB-UHFFFAOYSA-N
MW478.35 g/mol
LogP3.73
Rot. Bonds6

About 4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide

4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide (PubChem CID 155529116) has the molecular formula C23H20BrN5O2 and a molecular weight of 478.35 g/mol. Its IUPAC name is 4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide
PubChem CID155529116
Molecular FormulaC23H20BrN5O2
Molecular Weight478.35 g/mol
Exact Mass477.08
IUPAC Name4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide
SMILESNc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Br)cc4)cc3)ccc12
InChIInChI=1S/C23H20BrN5O2/c24-18-8-5-16(6-9-18)23(31)27-12-11-26-22(30)15-3-1-14(2-4-15)17-7-10-19-20(13-17)28-29-21(19)25/h1-10,13H,11-12H2,(H,26,30)(H,27,31)(H3,25,28,29)
InChIKeyXCTXVINXIUDVJB-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 4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide?
The IUPAC name of 4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide (CID 155529116) is 4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for 4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide?
The canonical SMILES for 4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide is Nc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Br)cc4)cc3)ccc12.
What is the InChIKey of 4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide?
The InChIKey is XCTXVINXIUDVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O2/c24-18-8-5-16(6-9-18)23(31)27-12-11-26-22(30)15-3-1-14(2-4-15)17-7-10-19-20(13-17)28-29-21(19)25/h1-10,13H,11-12H2,(H,26,30)(H,27,31)(H3,25,28,29).
What are the key properties of 4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide?
4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide 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 4-(3-amino-1H-indazol-6-yl)-N-[2-[(4-bromobenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 155529116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).