diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate

C16H17NO5 — CID 122193084

IUPACdiethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)Nc1ccccc12
InChIInChI=1S/C16H17NO5/c1-3-21-13(18)11-12(14(19)22-4-2)16(11)9-7-5-6-8-10(9)17-15(16)20/h5-8,11-12H,3-4H2,1-2H3,(H,17,20)/t11-,12-/m1/s1
InChIKeyMNIXCXKZALJHGR-VXGBXAGGSA-N
MW303.31 g/mol
LogP1.25
Rot. Bonds4

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

diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate (PubChem CID 122193084) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate.

Molecular Properties

Compound Namediethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
PubChem CID122193084
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namediethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)Nc1ccccc12
InChIInChI=1S/C16H17NO5/c1-3-21-13(18)11-12(14(19)22-4-2)16(11)9-7-5-6-8-10(9)17-15(16)20/h5-8,11-12H,3-4H2,1-2H3,(H,17,20)/t11-,12-/m1/s1
InChIKeyMNIXCXKZALJHGR-VXGBXAGGSA-N
XLogP1.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate?
The IUPAC name of diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate (CID 122193084) is diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate.
What is the SMILES notation for diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate?
The canonical SMILES for diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate is CCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)Nc1ccccc12.
What is the InChIKey of diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate?
The InChIKey is MNIXCXKZALJHGR-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-21-13(18)11-12(14(19)22-4-2)16(11)9-7-5-6-8-10(9)17-15(16)20/h5-8,11-12H,3-4H2,1-2H3,(H,17,20)/t11-,12-/m1/s1.
What are the key properties of diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate?
diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate has a molecular weight of 303.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1'S,2'S)-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate is sourced from PubChem (CID 122193084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).