tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate

C31H29BrN2O5 — CID 139259490

IUPACtert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
SMILESCc1ccc(C[C@@]2([C@@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C31H29BrN2O5/c1-19-9-11-20(12-10-19)18-31(24-17-26(35)33(27(24)36)22-15-13-21(32)14-16-22)23-7-5-6-8-25(23)34(28(31)37)29(38)39-30(2,3)4/h5-16,24H,17-18H2,1-4H3/t24-,31-/m1/s1
InChIKeyWHLCXDTYJURSSW-WBBHLRKXSA-N
MW589.49 g/mol
LogP6.10
Rot. Bonds4

About tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate

tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate (PubChem CID 139259490) has the molecular formula C31H29BrN2O5 and a molecular weight of 589.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
PubChem CID139259490
Molecular FormulaC31H29BrN2O5
Molecular Weight589.49 g/mol
Exact Mass588.13
IUPAC Nametert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
SMILESCc1ccc(C[C@@]2([C@@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C31H29BrN2O5/c1-19-9-11-20(12-10-19)18-31(24-17-26(35)33(27(24)36)22-15-13-21(32)14-16-22)23-7-5-6-8-25(23)34(28(31)37)29(38)39-30(2,3)4/h5-16,24H,17-18H2,1-4H3/t24-,31-/m1/s1
InChIKeyWHLCXDTYJURSSW-WBBHLRKXSA-N
XLogP6.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 56.10
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 (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
CID 71680994
tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259437
tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate
CID 71680995
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-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate
CID 177474380
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate
CID 139185572

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate (CID 139259490) is tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate is Cc1ccc(C[C@@]2([C@@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate?
The InChIKey is WHLCXDTYJURSSW-WBBHLRKXSA-N. The full InChI is InChI=1S/C31H29BrN2O5/c1-19-9-11-20(12-10-19)18-31(24-17-26(35)33(27(24)36)22-15-13-21(32)14-16-22)23-7-5-6-8-25(23)34(28(31)37)29(38)39-30(2,3)4/h5-16,24H,17-18H2,1-4H3/t24-,31-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate?
tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate has a molecular weight of 589.49 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 139259490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).