ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate

C26H25BrN2O6 — CID 122221638

IUPACethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate
SMILESCCOC(=O)C[C@H]1[C@](C#N)(C(=O)OCC)[C@@H](c2cccc(Br)c2)O[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C26H25BrN2O6/c1-4-33-21(30)14-20-25(15-28,24(32)34-5-2)22(16-9-8-10-17(27)13-16)35-26(20)18-11-6-7-12-19(18)29(3)23(26)31/h6-13,20,22H,4-5,14H2,1-3H3/t20-,22+,25-,26-/m0/s1
InChIKeyBYNZKGIEYGNNEF-WDXXJDDHSA-N
MW541.40 g/mol
LogP4.03
Rot. Bonds6

About ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate

ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate (PubChem CID 122221638) has the molecular formula C26H25BrN2O6 and a molecular weight of 541.40 g/mol. Its IUPAC name is ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate
PubChem CID122221638
Molecular FormulaC26H25BrN2O6
Molecular Weight541.40 g/mol
Exact Mass540.09
IUPAC Nameethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate
SMILESCCOC(=O)C[C@H]1[C@](C#N)(C(=O)OCC)[C@@H](c2cccc(Br)c2)O[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C26H25BrN2O6/c1-4-33-21(30)14-20-25(15-28,24(32)34-5-2)22(16-9-8-10-17(27)13-16)35-26(20)18-11-6-7-12-19(18)29(3)23(26)31/h6-13,20,22H,4-5,14H2,1-3H3/t20-,22+,25-,26-/m0/s1
InChIKeyBYNZKGIEYGNNEF-WDXXJDDHSA-N
XLogP4.03
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate?
The IUPAC name of ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate (CID 122221638) is ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate.
What is the SMILES notation for ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate?
The canonical SMILES for ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate is CCOC(=O)C[C@H]1[C@](C#N)(C(=O)OCC)[C@@H](c2cccc(Br)c2)O[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate?
The InChIKey is BYNZKGIEYGNNEF-WDXXJDDHSA-N. The full InChI is InChI=1S/C26H25BrN2O6/c1-4-33-21(30)14-20-25(15-28,24(32)34-5-2)22(16-9-8-10-17(27)13-16)35-26(20)18-11-6-7-12-19(18)29(3)23(26)31/h6-13,20,22H,4-5,14H2,1-3H3/t20-,22+,25-,26-/m0/s1.
What are the key properties of ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate?
ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate has a molecular weight of 541.40 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'R,3R,3'R,4'S)-2'-(3-bromophenyl)-3'-cyano-4'-(2-ethoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,5'-oxolane]-3'-carboxylate is sourced from PubChem (CID 122221638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).