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

C21H19NO4 — CID 122194592

IUPACethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccccc2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C21H19NO4/c1-3-26-19(24)17-16(18(23)13-9-5-4-6-10-13)21(17)14-11-7-8-12-15(14)22(2)20(21)25/h4-12,16-17H,3H2,1-2H3/t16-,17-,21?/m1/s1
InChIKeyOKNVZWGDEVFGME-LJMNQJIDSA-N
MW349.39 g/mol
LogP2.59
Rot. Bonds4

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

ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate (PubChem CID 122194592) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
PubChem CID122194592
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccccc2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C21H19NO4/c1-3-26-19(24)17-16(18(23)13-9-5-4-6-10-13)21(17)14-11-7-8-12-15(14)22(2)20(21)25/h4-12,16-17H,3H2,1-2H3/t16-,17-,21?/m1/s1
InChIKeyOKNVZWGDEVFGME-LJMNQJIDSA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate (CID 122194592) is ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate is CCOC(=O)[C@H]1[C@H](C(=O)c2ccccc2)C12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The InChIKey is OKNVZWGDEVFGME-LJMNQJIDSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-26-19(24)17-16(18(23)13-9-5-4-6-10-13)21(17)14-11-7-8-12-15(14)22(2)20(21)25/h4-12,16-17H,3H2,1-2H3/t16-,17-,21?/m1/s1.
What are the key properties of ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate is sourced from PubChem (CID 122194592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).