ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate

C27H22BrNO4 — CID 177433359

IUPACethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H22BrNO4/c1-2-33-26(32)22-21(16-12-14-18(28)15-13-16)27(23(29-22)17-8-4-3-5-9-17)24(30)19-10-6-7-11-20(19)25(27)31/h3-15,21-23,29H,2H2,1H3/t21-,22+,23-/m0/s1
InChIKeyCYIKMMBZCNVRIO-ZRBLBEILSA-N
MW504.38 g/mol
LogP4.87
Rot. Bonds4

About ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate

ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate (PubChem CID 177433359) has the molecular formula C27H22BrNO4 and a molecular weight of 504.38 g/mol. Its IUPAC name is ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate
PubChem CID177433359
Molecular FormulaC27H22BrNO4
Molecular Weight504.38 g/mol
Exact Mass503.07
IUPAC Nameethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H22BrNO4/c1-2-33-26(32)22-21(16-12-14-18(28)15-13-16)27(23(29-22)17-8-4-3-5-9-17)24(30)19-10-6-7-11-20(19)25(27)31/h3-15,21-23,29H,2H2,1H3/t21-,22+,23-/m0/s1
InChIKeyCYIKMMBZCNVRIO-ZRBLBEILSA-N
XLogP4.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 139194167
methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 166449164
methyl 3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 134849481
5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate
CID 139204865
tert-butyl (2S,2'S,3'S,5'S)-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 164678118
tert-butyl (2S,2'S,3'S,5'S)-5-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 164678432
tert-butyl (2S,2'S,3'S,5'S)-6-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 164679184
tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 164679359
ethyl (1R,3S,3aR,5S,6aS)-5-[(3-bromophenyl)methyl]-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 168305128
methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 132530450
methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543104
methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543108

Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate (CID 177433359) is ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate is CCOC(=O)[C@@H]1N[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is CYIKMMBZCNVRIO-ZRBLBEILSA-N. The full InChI is InChI=1S/C27H22BrNO4/c1-2-33-26(32)22-21(16-12-14-18(28)15-13-16)27(23(29-22)17-8-4-3-5-9-17)24(30)19-10-6-7-11-20(19)25(27)31/h3-15,21-23,29H,2H2,1H3/t21-,22+,23-/m0/s1.
What are the key properties of ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 504.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 177433359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).