tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate

C29H25ClN2O5 — CID 139259435

IUPACtert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(c2ccccc2)([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C29H25ClN2O5/c1-28(2,3)37-27(36)32-23-15-8-7-14-21(23)29(26(32)35,18-10-5-4-6-11-18)22-17-24(33)31(25(22)34)20-13-9-12-19(30)16-20/h4-16,22H,17H2,1-3H3/t22-,29?/m1/s1
InChIKeyJTRUZELOBMXKOO-DMDVIOLWSA-N
MW516.98 g/mol
LogP5.49
Rot. Bonds3

About tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate

tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 139259435) has the molecular formula C29H25ClN2O5 and a molecular weight of 516.98 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
PubChem CID139259435
Molecular FormulaC29H25ClN2O5
Molecular Weight516.98 g/mol
Exact Mass516.15
IUPAC Nametert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(c2ccccc2)([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C29H25ClN2O5/c1-28(2,3)37-27(36)32-23-15-8-7-14-21(23)29(26(32)35,18-10-5-4-6-11-18)22-17-24(33)31(25(22)34)20-13-9-12-19(30)16-20/h4-16,22H,17H2,1-3H3/t22-,29?/m1/s1
InChIKeyJTRUZELOBMXKOO-DMDVIOLWSA-N
XLogP5.49
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.98
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259437
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 102225503
tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate
CID 139259484
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 139259490
tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
CID 102488073
tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 155932288
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
(3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione
CID 122376171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate (CID 139259435) is tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(c2ccccc2)([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is JTRUZELOBMXKOO-DMDVIOLWSA-N. The full InChI is InChI=1S/C29H25ClN2O5/c1-28(2,3)37-27(36)32-23-15-8-7-14-21(23)29(26(32)35,18-10-5-4-6-11-18)22-17-24(33)31(25(22)34)20-13-9-12-19(30)16-20/h4-16,22H,17H2,1-3H3/t22-,29?/m1/s1.
What are the key properties of tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 516.98 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 139259435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).