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

C15H16BrNO3 — CID 15956443

IUPACethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](CC)[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C15H16BrNO3/c1-3-9-12(13(18)20-4-2)15(9)10-7-8(16)5-6-11(10)17-14(15)19/h5-7,9,12H,3-4H2,1-2H3,(H,17,19)/t9-,12+,15+/m0/s1
InChIKeyWRAURMBANDRZHK-TURKWSHLSA-N
MW338.20 g/mol
LogP2.86
Rot. Bonds3

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

ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 15956443) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID15956443
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Nameethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](CC)[C@]12C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C15H16BrNO3/c1-3-9-12(13(18)20-4-2)15(9)10-7-8(16)5-6-11(10)17-14(15)19/h5-7,9,12H,3-4H2,1-2H3,(H,17,19)/t9-,12+,15+/m0/s1
InChIKeyWRAURMBANDRZHK-TURKWSHLSA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 15956443) is ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1[C@H](CC)[C@]12C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is WRAURMBANDRZHK-TURKWSHLSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-3-9-12(13(18)20-4-2)15(9)10-7-8(16)5-6-11(10)17-14(15)19/h5-7,9,12H,3-4H2,1-2H3,(H,17,19)/t9-,12+,15+/m0/s1.
What are the key properties of ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 338.20 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3S,3'S)-5-bromo-3'-ethyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 15956443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).