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

C13H13NO3 — CID 15956407

IUPACethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C13H13NO3/c1-2-17-11(15)9-7-13(9)8-5-3-4-6-10(8)14-12(13)16/h3-6,9H,2,7H2,1H3,(H,14,16)/t9-,13-/m1/s1
InChIKeyYWDXJHCEEUYKQN-NOZJJQNGSA-N
MW231.25 g/mol
LogP1.46
Rot. Bonds2

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

ethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 15956407) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID15956407
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C13H13NO3/c1-2-17-11(15)9-7-13(9)8-5-3-4-6-10(8)14-12(13)16/h3-6,9H,2,7H2,1H3,(H,14,16)/t9-,13-/m1/s1
InChIKeyYWDXJHCEEUYKQN-NOZJJQNGSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.46
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)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 15956407) is ethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is YWDXJHCEEUYKQN-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-17-11(15)9-7-13(9)8-5-3-4-6-10(8)14-12(13)16/h3-6,9H,2,7H2,1H3,(H,14,16)/t9-,13-/m1/s1.
What are the key properties of ethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,3S)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.46, 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)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 15956407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).