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

C20H17NO4 — CID 122194579

IUPACethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccccc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C20H17NO4/c1-2-25-18(23)16-15(17(22)12-8-4-3-5-9-12)20(16)13-10-6-7-11-14(13)21-19(20)24/h3-11,15-16H,2H2,1H3,(H,21,24)/t15-,16-,20?/m1/s1
InChIKeyHOOYGSZFMHFIAS-KFKFVUQKSA-N
MW335.36 g/mol
LogP2.57
Rot. Bonds4

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

ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 122194579) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID122194579
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Nameethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccccc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C20H17NO4/c1-2-25-18(23)16-15(17(22)12-8-4-3-5-9-12)20(16)13-10-6-7-11-14(13)21-19(20)24/h3-11,15-16H,2H2,1H3,(H,21,24)/t15-,16-,20?/m1/s1
InChIKeyHOOYGSZFMHFIAS-KFKFVUQKSA-N
XLogP2.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 122194579) is ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1[C@H](C(=O)c2ccccc2)C12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is HOOYGSZFMHFIAS-KFKFVUQKSA-N. The full InChI is InChI=1S/C20H17NO4/c1-2-25-18(23)16-15(17(22)12-8-4-3-5-9-12)20(16)13-10-6-7-11-14(13)21-19(20)24/h3-11,15-16H,2H2,1H3,(H,21,24)/t15-,16-,20?/m1/s1.
What are the key properties of ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 122194579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).