5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid

C17H20BrN3O4 — CID 175498359

IUPAC5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(C(=O)O)c3cc(Br)ccc32)C1
InChIInChI=1S/C17H20BrN3O4/c1-17(2,3)25-16(24)20-7-6-11(9-20)21-13-5-4-10(18)8-12(13)14(19-21)15(22)23/h4-5,8,11H,6-7,9H2,1-3H3,(H,22,23)
InChIKeyDKOQKFMZFOAMGK-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.68
Rot. Bonds2

About 5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid

5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid (PubChem CID 175498359) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid
PubChem CID175498359
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(C(=O)O)c3cc(Br)ccc32)C1
InChIInChI=1S/C17H20BrN3O4/c1-17(2,3)25-16(24)20-7-6-11(9-20)21-13-5-4-10(18)8-12(13)14(19-21)15(22)23/h4-5,8,11H,6-7,9H2,1-3H3,(H,22,23)
InChIKeyDKOQKFMZFOAMGK-UHFFFAOYSA-N
XLogP3.68
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid (CID 175498359) is 5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(n2nc(C(=O)O)c3cc(Br)ccc32)C1.
What is the InChIKey of 5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid?
The InChIKey is DKOQKFMZFOAMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-17(2,3)25-16(24)20-7-6-11(9-20)21-13-5-4-10(18)8-12(13)14(19-21)15(22)23/h4-5,8,11H,6-7,9H2,1-3H3,(H,22,23).
What are the key properties of 5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid?
5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid has a molecular weight of 410.27 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]indazole-3-carboxylic acid is sourced from PubChem (CID 175498359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).