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

C16H14BrN3O2 — CID 134151965

IUPAC2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
InChIInChI=1S/C16H14BrN3O2/c17-12-6-14(13-9-19-20-15(13)7-12)18-8-11-3-1-10(2-4-11)5-16(21)22/h1-4,6-7,9,18H,5,8H2,(H,19,20)(H,21,22)
InChIKeyNNJLQDIPFCLPNV-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.56
Rot. Bonds5

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

2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid (PubChem CID 134151965) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid
PubChem CID134151965
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
InChIInChI=1S/C16H14BrN3O2/c17-12-6-14(13-9-19-20-15(13)7-12)18-8-11-3-1-10(2-4-11)5-16(21)22/h1-4,6-7,9,18H,5,8H2,(H,19,20)(H,21,22)
InChIKeyNNJLQDIPFCLPNV-UHFFFAOYSA-N
XLogP3.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid (CID 134151965) is 2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1.
What is the InChIKey of 2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid?
The InChIKey is NNJLQDIPFCLPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c17-12-6-14(13-9-19-20-15(13)7-12)18-8-11-3-1-10(2-4-11)5-16(21)22/h1-4,6-7,9,18H,5,8H2,(H,19,20)(H,21,22).
What are the key properties of 2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid?
2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid has a molecular weight of 360.21 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 134151965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).