ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

C21H18ClNO5 — CID 122194589

IUPACethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C(C(=O)c2ccc(OC)cc2)C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C21H18ClNO5/c1-3-28-19(25)17-16(18(24)11-4-7-13(27-2)8-5-11)21(17)14-10-12(22)6-9-15(14)23-20(21)26/h4-10,16-17H,3H2,1-2H3,(H,23,26)/t16?,17-,21?/m1/s1
InChIKeyUYVHOFFHBDHGRB-BQIYRTECSA-N
MW399.83 g/mol
LogP3.23
Rot. Bonds5

About ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 122194589) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID122194589
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Nameethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C(C(=O)c2ccc(OC)cc2)C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C21H18ClNO5/c1-3-28-19(25)17-16(18(24)11-4-7-13(27-2)8-5-11)21(17)14-10-12(22)6-9-15(14)23-20(21)26/h4-10,16-17H,3H2,1-2H3,(H,23,26)/t16?,17-,21?/m1/s1
InChIKeyUYVHOFFHBDHGRB-BQIYRTECSA-N
XLogP3.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 122194589) is ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1C(C(=O)c2ccc(OC)cc2)C12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is UYVHOFFHBDHGRB-BQIYRTECSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-3-28-19(25)17-16(18(24)11-4-7-13(27-2)8-5-11)21(17)14-10-12(22)6-9-15(14)23-20(21)26/h4-10,16-17H,3H2,1-2H3,(H,23,26)/t16?,17-,21?/m1/s1.
What are the key properties of ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S)-5-chloro-3'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 122194589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).