4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid

C16H13BrN4O3 — CID 134153658

IUPAC4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid
SMILESO=C(CNc1cc(Br)cc2[nH]ncc12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13BrN4O3/c17-10-5-13(12-7-19-21-14(12)6-10)18-8-15(22)20-11-3-1-9(2-4-11)16(23)24/h1-7,18H,8H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyKDIPSXRFNXAMNI-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.07
Rot. Bonds5

About 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid

4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid (PubChem CID 134153658) has the molecular formula C16H13BrN4O3 and a molecular weight of 389.21 g/mol. Its IUPAC name is 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid
PubChem CID134153658
Molecular FormulaC16H13BrN4O3
Molecular Weight389.21 g/mol
Exact Mass388.02
IUPAC Name4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid
SMILESO=C(CNc1cc(Br)cc2[nH]ncc12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13BrN4O3/c17-10-5-13(12-7-19-21-14(12)6-10)18-8-15(22)20-11-3-1-9(2-4-11)16(23)24/h1-7,18H,8H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyKDIPSXRFNXAMNI-UHFFFAOYSA-N
XLogP3.07
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid (CID 134153658) is 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid is O=C(CNc1cc(Br)cc2[nH]ncc12)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid?
The InChIKey is KDIPSXRFNXAMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O3/c17-10-5-13(12-7-19-21-14(12)6-10)18-8-15(22)20-11-3-1-9(2-4-11)16(23)24/h1-7,18H,8H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid?
4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid has a molecular weight of 389.21 g/mol, XLogP of 3.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 134153658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).