methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate

C13H15BrN2O2 — CID 170559471

IUPACmethyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate
SMILESCC[C@H](C)n1nc(C(=O)OC)c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O2/c1-4-8(2)16-11-6-5-9(14)7-10(11)12(15-16)13(17)18-3/h5-8H,4H2,1-3H3/t8-/m0/s1
InChIKeyBGXVKIHSJPYTFS-QMMMGPOBSA-N
MW311.18 g/mol
LogP3.56
Rot. Bonds3

About methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate

methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate (PubChem CID 170559471) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate
PubChem CID170559471
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Namemethyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate
SMILESCC[C@H](C)n1nc(C(=O)OC)c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O2/c1-4-8(2)16-11-6-5-9(14)7-10(11)12(15-16)13(17)18-3/h5-8H,4H2,1-3H3/t8-/m0/s1
InChIKeyBGXVKIHSJPYTFS-QMMMGPOBSA-N
XLogP3.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate (CID 170559471) is methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate is CC[C@H](C)n1nc(C(=O)OC)c2cc(Br)ccc21.
What is the InChIKey of methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate?
The InChIKey is BGXVKIHSJPYTFS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-4-8(2)16-11-6-5-9(14)7-10(11)12(15-16)13(17)18-3/h5-8H,4H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate?
methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate has a molecular weight of 311.18 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate is sourced from PubChem (CID 170559471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).