2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid

C16H15BrN4O2 — CID 146669441

IUPAC2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid
SMILESO=C(O)CNc1cccc(CNc2cc(Br)cc3[nH]ncc23)c1
InChIInChI=1S/C16H15BrN4O2/c17-11-5-14(13-8-20-21-15(13)6-11)19-7-10-2-1-3-12(4-10)18-9-16(22)23/h1-6,8,18-19H,7,9H2,(H,20,21)(H,22,23)
InChIKeyJRIZREKHVAXKTH-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.43
Rot. Bonds6

About 2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid

2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid (PubChem CID 146669441) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is 2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid
PubChem CID146669441
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC Name2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid
SMILESO=C(O)CNc1cccc(CNc2cc(Br)cc3[nH]ncc23)c1
InChIInChI=1S/C16H15BrN4O2/c17-11-5-14(13-8-20-21-15(13)6-11)19-7-10-2-1-3-12(4-10)18-9-16(22)23/h1-6,8,18-19H,7,9H2,(H,20,21)(H,22,23)
InChIKeyJRIZREKHVAXKTH-UHFFFAOYSA-N
XLogP3.43
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid?
The IUPAC name of 2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid (CID 146669441) is 2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid is O=C(O)CNc1cccc(CNc2cc(Br)cc3[nH]ncc23)c1.
What is the InChIKey of 2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid?
The InChIKey is JRIZREKHVAXKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c17-11-5-14(13-8-20-21-15(13)6-11)19-7-10-2-1-3-12(4-10)18-9-16(22)23/h1-6,8,18-19H,7,9H2,(H,20,21)(H,22,23).
What are the key properties of 2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid?
2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid has a molecular weight of 375.23 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]anilino]acetic acid is sourced from PubChem (CID 146669441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).