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

C21H21NO5 — CID 122193087

IUPACethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-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/C21H21NO5/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/h4-11,16-18,23H,3H2,1-2H3,(H,22,25)/t16-,17-,18?,21?/m1/s1
InChIKeyFHGVKQIRFUKYDT-WVNPWQTNSA-N
MW367.40 g/mol
LogP2.43
Rot. Bonds5

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

ethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 122193087) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID122193087
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-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/C21H21NO5/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/h4-11,16-18,23H,3H2,1-2H3,(H,22,25)/t16-,17-,18?,21?/m1/s1
InChIKeyFHGVKQIRFUKYDT-WVNPWQTNSA-N
XLogP2.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 122193087) is ethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-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'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is FHGVKQIRFUKYDT-WVNPWQTNSA-N. The full InChI is InChI=1S/C21H21NO5/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/h4-11,16-18,23H,3H2,1-2H3,(H,22,25)/t16-,17-,18?,21?/m1/s1.
What are the key properties of ethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 122193087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).