tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate

C20H18BrN3O2 — CID 21048673

IUPACtert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2ccccc21
InChIInChI=1S/C20H18BrN3O2/c1-20(2,3)26-19(25)24-16-7-5-4-6-12(16)10-17(24)18-14-9-8-13(21)11-15(14)22-23-18/h4-11H,1-3H3,(H,22,23)
InChIKeyALEBWAIGNSFMNI-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.73
Rot. Bonds1

About tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate

tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate (PubChem CID 21048673) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate
PubChem CID21048673
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Nametert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2ccccc21
InChIInChI=1S/C20H18BrN3O2/c1-20(2,3)26-19(25)24-16-7-5-4-6-12(16)10-17(24)18-14-9-8-13(21)11-15(14)22-23-18/h4-11H,1-3H3,(H,22,23)
InChIKeyALEBWAIGNSFMNI-UHFFFAOYSA-N
XLogP5.73
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate (CID 21048673) is tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2ccccc21.
What is the InChIKey of tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate?
The InChIKey is ALEBWAIGNSFMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-20(2,3)26-19(25)24-16-7-5-4-6-12(16)10-17(24)18-14-9-8-13(21)11-15(14)22-23-18/h4-11H,1-3H3,(H,22,23).
What are the key properties of tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate?
tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate has a molecular weight of 412.29 g/mol, XLogP of 5.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate is sourced from PubChem (CID 21048673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).