ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate

C26H23ClN2O4S — CID 56647120

IUPACethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1N(Cc2cccs2)C(=O)C[C@]12C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C26H23ClN2O4S/c1-2-33-24(31)23-26(14-22(30)29(23)16-19-9-6-12-34-19)20-13-18(27)10-11-21(20)28(25(26)32)15-17-7-4-3-5-8-17/h3-13,23H,2,14-16H2,1H3/t23-,26+/m0/s1
InChIKeyPEFAAVWVYANMGH-JYFHCDHNSA-N
MW495.00 g/mol
LogP4.55
Rot. Bonds6

About ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate

ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate (PubChem CID 56647120) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate
PubChem CID56647120
Molecular FormulaC26H23ClN2O4S
Molecular Weight495.00 g/mol
Exact Mass494.11
IUPAC Nameethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1N(Cc2cccs2)C(=O)C[C@]12C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C26H23ClN2O4S/c1-2-33-24(31)23-26(14-22(30)29(23)16-19-9-6-12-34-19)20-13-18(27)10-11-21(20)28(25(26)32)15-17-7-4-3-5-8-17/h3-13,23H,2,14-16H2,1H3/t23-,26+/m0/s1
InChIKeyPEFAAVWVYANMGH-JYFHCDHNSA-N
XLogP4.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate with MolForge

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Related Compounds

ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 102275849
5-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131287
1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
CID 44530426
ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
CID 174800563
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxoindole-3-carboxylate
CID 70533846
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate
CID 6710260
CID 162408532
CID 162408532
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-2-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108625004
4-[[3-amino-5-chloro-3-(2-chlorophenyl)-2-oxoindol-1-yl]methyl]benzoic acid
CID 19076613

Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate?
The IUPAC name of ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate (CID 56647120) is ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate is CCOC(=O)[C@@H]1N(Cc2cccs2)C(=O)C[C@]12C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12.
What is the InChIKey of ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate?
The InChIKey is PEFAAVWVYANMGH-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c1-2-33-24(31)23-26(14-22(30)29(23)16-19-9-6-12-34-19)20-13-18(27)10-11-21(20)28(25(26)32)15-17-7-4-3-5-8-17/h3-13,23H,2,14-16H2,1H3/t23-,26+/m0/s1.
What are the key properties of ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate?
ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate has a molecular weight of 495.00 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'R,3R)-1-benzyl-5-chloro-2,5'-dioxo-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 56647120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).