[[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate

C16H14BrN3O2 — CID 175298956

IUPAC[[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate
SMILESNCc1ccc2n[nH]c(C(OC=O)c3cccc(Br)c3)c2c1
InChIInChI=1S/C16H14BrN3O2/c17-12-3-1-2-11(7-12)16(22-9-21)15-13-6-10(8-18)4-5-14(13)19-20-15/h1-7,9,16H,8,18H2,(H,19,20)
InChIKeyCHVXFGYUZCYINF-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.05
Rot. Bonds5

About [[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate

[[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate (PubChem CID 175298956) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is [[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate.

Molecular Properties

Compound Name[[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate
PubChem CID175298956
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name[[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate
SMILESNCc1ccc2n[nH]c(C(OC=O)c3cccc(Br)c3)c2c1
InChIInChI=1S/C16H14BrN3O2/c17-12-3-1-2-11(7-12)16(22-9-21)15-13-6-10(8-18)4-5-14(13)19-20-15/h1-7,9,16H,8,18H2,(H,19,20)
InChIKeyCHVXFGYUZCYINF-UHFFFAOYSA-N
XLogP3.05
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(3-bromophenyl)-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2H-indazol-3-yl]methyl] formate
CID 174800583
(3-fluoro-2H-indazol-5-yl)methanamine
CID 167375021
(3-bromophenyl)methanamine;hydroiodide
CID 175169219
[2-[(3-bromophenyl)methyl]-3H-benzimidazol-5-yl]methanamine
CID 79004444
2-amino-2-(5-bromo-2H-indazol-3-yl)acetic acid
CID 83913593
2-(3-propan-2-yl-2H-indazol-5-yl)ethanamine
CID 105455752
1-[4-(aminomethyl)phenyl]-1-(3-bromophenyl)-N-methylmethanamine
CID 116952245
[1-(3-bromophenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propan-2-yl] formate
CID 174786700
magnesium;(3-bromophenyl)methanamine;dibromide
CID 174355920
2-(3-bromophenyl)-4-methylpentanal
CID 83844088
2-(3-bromophenyl)butanal
CID 83839920
1-(5-bromo-2H-indazol-3-yl)-2-methylpropan-1-amine
CID 83913468

Frequently Asked Questions

What is the IUPAC name of [[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate?
The IUPAC name of [[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate (CID 175298956) is [[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate.
What is the SMILES notation for [[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate?
The canonical SMILES for [[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate is NCc1ccc2n[nH]c(C(OC=O)c3cccc(Br)c3)c2c1.
What is the InChIKey of [[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate?
The InChIKey is CHVXFGYUZCYINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c17-12-3-1-2-11(7-12)16(22-9-21)15-13-6-10(8-18)4-5-14(13)19-20-15/h1-7,9,16H,8,18H2,(H,19,20).
What are the key properties of [[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate?
[[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate has a molecular weight of 360.21 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(aminomethyl)-2H-indazol-3-yl]-(3-bromophenyl)methyl] formate is sourced from PubChem (CID 175298956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).