ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

C13H11Cl2NO3 — CID 15956416

IUPACethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12C(=O)Nc1c(Cl)cc(Cl)cc12
InChIInChI=1S/C13H11Cl2NO3/c1-2-19-11(17)8-5-13(8)7-3-6(14)4-9(15)10(7)16-12(13)18/h3-4,8H,2,5H2,1H3,(H,16,18)/t8-,13-/m1/s1
InChIKeyIMXFIDLCDIWJRK-AMIZOPFISA-N
MW300.14 g/mol
LogP2.77
Rot. Bonds2

About ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 15956416) has the molecular formula C13H11Cl2NO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID15956416
Molecular FormulaC13H11Cl2NO3
Molecular Weight300.14 g/mol
Exact Mass299.01
IUPAC Nameethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12C(=O)Nc1c(Cl)cc(Cl)cc12
InChIInChI=1S/C13H11Cl2NO3/c1-2-19-11(17)8-5-13(8)7-3-6(14)4-9(15)10(7)16-12(13)18/h3-4,8H,2,5H2,1H3,(H,16,18)/t8-,13-/m1/s1
InChIKeyIMXFIDLCDIWJRK-AMIZOPFISA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.77
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)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 15956416) is ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1C[C@]12C(=O)Nc1c(Cl)cc(Cl)cc12.
What is the InChIKey of ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is IMXFIDLCDIWJRK-AMIZOPFISA-N. The full InChI is InChI=1S/C13H11Cl2NO3/c1-2-19-11(17)8-5-13(8)7-3-6(14)4-9(15)10(7)16-12(13)18/h3-4,8H,2,5H2,1H3,(H,16,18)/t8-,13-/m1/s1.
What are the key properties of ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,3S)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 300.14 g/mol, XLogP of 2.77, 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)-5,7-dichloro-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 15956416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).