tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate

C17H18BrN3O2 — CID 146537306

IUPACtert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate
SMILESCc1[nH]ncc1-c1ccc2c(c1)c(Br)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H18BrN3O2/c1-10-13(8-19-20-10)11-5-6-15-12(7-11)14(18)9-21(15)16(22)23-17(2,3)4/h5-9H,1-4H3,(H,19,20)
InChIKeyGKZMJNCSHPYYBH-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.89
Rot. Bonds1

About tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate

tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate (PubChem CID 146537306) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate
PubChem CID146537306
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Nametert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate
SMILESCc1[nH]ncc1-c1ccc2c(c1)c(Br)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H18BrN3O2/c1-10-13(8-19-20-10)11-5-6-15-12(7-11)14(18)9-21(15)16(22)23-17(2,3)4/h5-9H,1-4H3,(H,19,20)
InChIKeyGKZMJNCSHPYYBH-UHFFFAOYSA-N
XLogP4.89
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate (CID 146537306) is tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate is Cc1[nH]ncc1-c1ccc2c(c1)c(Br)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate?
The InChIKey is GKZMJNCSHPYYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-10-13(8-19-20-10)11-5-6-15-12(7-11)14(18)9-21(15)16(22)23-17(2,3)4/h5-9H,1-4H3,(H,19,20).
What are the key properties of tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate?
tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate is sourced from PubChem (CID 146537306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).