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

C17H19NO5 — CID 122193086

IUPACdiethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C17H19NO5/c1-4-22-14(19)12-13(15(20)23-5-2)17(12)10-8-6-7-9-11(10)18(3)16(17)21/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m1/s1
InChIKeyBFRCRWMQOLPXQG-CHWSQXEVSA-N
MW317.34 g/mol
LogP1.27
Rot. Bonds4

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

diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate (PubChem CID 122193086) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate
PubChem CID122193086
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namediethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C17H19NO5/c1-4-22-14(19)12-13(15(20)23-5-2)17(12)10-8-6-7-9-11(10)18(3)16(17)21/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m1/s1
InChIKeyBFRCRWMQOLPXQG-CHWSQXEVSA-N
XLogP1.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate?
The IUPAC name of diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate (CID 122193086) is diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate?
The canonical SMILES for diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate is CCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)N(C)c1ccccc12.
What is the InChIKey of diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate?
The InChIKey is BFRCRWMQOLPXQG-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H19NO5/c1-4-22-14(19)12-13(15(20)23-5-2)17(12)10-8-6-7-9-11(10)18(3)16(17)21/h6-9,12-13H,4-5H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate?
diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate is sourced from PubChem (CID 122193086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).