ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

C13H12BrNO3 — CID 15956404

IUPACethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C13H12BrNO3/c1-2-18-11(16)9-6-13(9)8-5-7(14)3-4-10(8)15-12(13)17/h3-5,9H,2,6H2,1H3,(H,15,17)/t9-,13-/m1/s1
InChIKeyJBBHQGSUEBTUJQ-NOZJJQNGSA-N
MW310.15 g/mol
LogP2.22
Rot. Bonds2

About ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 15956404) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID15956404
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Nameethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C13H12BrNO3/c1-2-18-11(16)9-6-13(9)8-5-7(14)3-4-10(8)15-12(13)17/h3-5,9H,2,6H2,1H3,(H,15,17)/t9-,13-/m1/s1
InChIKeyJBBHQGSUEBTUJQ-NOZJJQNGSA-N
XLogP2.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 15956404) is ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is JBBHQGSUEBTUJQ-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-18-11(16)9-6-13(9)8-5-7(14)3-4-10(8)15-12(13)17/h3-5,9H,2,6H2,1H3,(H,15,17)/t9-,13-/m1/s1.
What are the key properties of ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 310.15 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3S)-5-bromo-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 15956404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).