ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

C21H19NO5 — CID 122194580

IUPACethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccc(OC)cc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H19NO5/c1-3-27-19(24)17-16(18(23)12-8-10-13(26-2)11-9-12)21(17)14-6-4-5-7-15(14)22-20(21)25/h4-11,16-17H,3H2,1-2H3,(H,22,25)/t16-,17-,21?/m1/s1
InChIKeyLISXDUQJNICNAT-LJMNQJIDSA-N
MW365.39 g/mol
LogP2.58
Rot. Bonds5

About ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 122194580) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID122194580
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Nameethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)c2ccc(OC)cc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C21H19NO5/c1-3-27-19(24)17-16(18(23)12-8-10-13(26-2)11-9-12)21(17)14-6-4-5-7-15(14)22-20(21)25/h4-11,16-17H,3H2,1-2H3,(H,22,25)/t16-,17-,21?/m1/s1
InChIKeyLISXDUQJNICNAT-LJMNQJIDSA-N
XLogP2.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 122194580) is ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1[C@H](C(=O)c2ccc(OC)cc2)C12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is LISXDUQJNICNAT-LJMNQJIDSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-27-19(24)17-16(18(23)12-8-10-13(26-2)11-9-12)21(17)14-6-4-5-7-15(14)22-20(21)25/h4-11,16-17H,3H2,1-2H3,(H,22,25)/t16-,17-,21?/m1/s1.
What are the key properties of ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3'S)-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 122194580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).