methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate

C13H15BrN2O2 — CID 175498315

IUPACmethyl 5-bromo-1-butan-2-ylindazole-3-carboxylate
SMILESCCC(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
InChIKeyBGXVKIHSJPYTFS-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.56
Rot. Bonds3

About methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate

methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate (PubChem CID 175498315) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-butan-2-ylindazole-3-carboxylate
PubChem CID175498315
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Namemethyl 5-bromo-1-butan-2-ylindazole-3-carboxylate
SMILESCCC(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
InChIKeyBGXVKIHSJPYTFS-UHFFFAOYSA-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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Related Compounds

methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate
CID 170559471
methyl 5-bromo-1-ethylindazole-3-carboxylate
CID 170559421
methyl 1-benzoyl-5-bromoindazole-3-carboxylate
CID 71819101
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188
methyl 5-bromo-1-(2-methylpropyl)pyrazolo[5,4-b]pyridine-3-carboxylate
CID 154814868
5-bromo-1-methylindazole-3-carboxylic acid
CID 67230358
1-(5-bromo-1-methylindazol-3-yl)ethanone
CID 82623224
3-bromo-9-butan-2-ylcarbazole
CID 176624773
methyl 2-(5-bromo-1-methylindazol-3-yl)acetate
CID 129278070
methyl 3-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
CID 170120050
methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 117253419
5-bromo-N-methoxy-N,1-dimethylindazole-3-carboxamide
CID 171512307

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate (CID 175498315) is methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate is CCC(C)n1nc(C(=O)OC)c2cc(Br)ccc21.
What is the InChIKey of methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate?
The InChIKey is BGXVKIHSJPYTFS-UHFFFAOYSA-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.
What are the key properties of methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate?
methyl 5-bromo-1-butan-2-ylindazole-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-butan-2-ylindazole-3-carboxylate is sourced from PubChem (CID 175498315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).