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

C15H12BrN3O2 — CID 130335334

IUPAC3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(Br)cc3[nH]ncc23)c1
InChIInChI=1S/C15H12BrN3O2/c16-11-5-13(12-8-18-19-14(12)6-11)17-7-9-2-1-3-10(4-9)15(20)21/h1-6,8,17H,7H2,(H,18,19)(H,20,21)
InChIKeyDTTKYZCUJXNQAA-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.64
Rot. Bonds4

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

3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid (PubChem CID 130335334) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid
PubChem CID130335334
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(Br)cc3[nH]ncc23)c1
InChIInChI=1S/C15H12BrN3O2/c16-11-5-13(12-8-18-19-14(12)6-11)17-7-9-2-1-3-10(4-9)15(20)21/h1-6,8,17H,7H2,(H,18,19)(H,20,21)
InChIKeyDTTKYZCUJXNQAA-UHFFFAOYSA-N
XLogP3.64
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[6-(trifluoromethyl)-1H-indazol-4-yl]amino]methyl]benzoic acid
CID 130335349
4-[(1H-indazol-4-ylamino)methyl]benzoic acid
CID 65347537
[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]methanol
CID 130335530
4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid
CID 130335636
4-[2-[(6-bromo-1H-indazol-4-yl)amino]-1-hydroxyethyl]benzoic acid
CID 134144144
2-[4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]acetic acid
CID 134151965
4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoic acid
CID 134153658
4-bromo-2H-indazole-7-carboxylic acid
CID 91658633
5-[[(6-bromo-1H-indazol-4-yl)amino]methyl]-2-hydroxybenzoic acid
CID 134148020
4-[1-[(6-bromo-1H-indazol-4-yl)amino]-2-hydroxyethyl]benzoic acid
CID 134150923
2-[(6-bromo-1H-indazol-4-yl)amino]-1-(4-hydroxyphenyl)ethanone
CID 168298948
Ethyl 4-{[2-(6-bromo-1h-indazol-4-ylamino)acetyl]amino}benzoate
CID 138756506

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid (CID 130335334) is 3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2cc(Br)cc3[nH]ncc23)c1.
What is the InChIKey of 3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid?
The InChIKey is DTTKYZCUJXNQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c16-11-5-13(12-8-18-19-14(12)6-11)17-7-9-2-1-3-10(4-9)15(20)21/h1-6,8,17H,7H2,(H,18,19)(H,20,21).
What are the key properties of 3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid?
3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid has a molecular weight of 346.18 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 130335334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).