(3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione

C34H28Br2N2O4 — CID 139259388

IUPAC(3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@H]([C@]3(Cc4ccc(Br)cc4)C(=O)N(Cc4ccccc4)c4cc(Br)ccc43)C2=O)cc1
InChIInChI=1S/C34H28Br2N2O4/c1-42-27-14-9-24(10-15-27)21-38-31(39)18-29(32(38)40)34(19-22-7-11-25(35)12-8-22)28-16-13-26(36)17-30(28)37(33(34)41)20-23-5-3-2-4-6-23/h2-17,29H,18-21H2,1H3/t29-,34+/m0/s1
InChIKeyLVBSWCGFRPISBS-ZBWWXOROSA-N
MW688.42 g/mol
LogP6.82
Rot. Bonds8

About (3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione

(3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 139259388) has the molecular formula C34H28Br2N2O4 and a molecular weight of 688.42 g/mol. Its IUPAC name is (3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
PubChem CID139259388
Molecular FormulaC34H28Br2N2O4
Molecular Weight688.42 g/mol
Exact Mass686.04
IUPAC Name(3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@H]([C@]3(Cc4ccc(Br)cc4)C(=O)N(Cc4ccccc4)c4cc(Br)ccc43)C2=O)cc1
InChIInChI=1S/C34H28Br2N2O4/c1-42-27-14-9-24(10-15-27)21-38-31(39)18-29(32(38)40)34(19-22-7-11-25(35)12-8-22)28-16-13-26(36)17-30(28)37(33(34)41)20-23-5-3-2-4-6-23/h2-17,29H,18-21H2,1H3/t29-,34+/m0/s1
InChIKeyLVBSWCGFRPISBS-ZBWWXOROSA-N
XLogP6.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.42
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
3-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 177301914
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358149
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 71183642
(3R)-3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 98176099
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one
CID 76688700
(3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione
CID 122376170
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
(3R)-1-benzyl-3-(N-hydroxyanilino)-3-[(4-methoxyphenyl)methyl]indol-2-one
CID 56934766

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione (CID 139259388) is (3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione is COc1ccc(CN2C(=O)C[C@H]([C@]3(Cc4ccc(Br)cc4)C(=O)N(Cc4ccccc4)c4cc(Br)ccc43)C2=O)cc1.
What is the InChIKey of (3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is LVBSWCGFRPISBS-ZBWWXOROSA-N. The full InChI is InChI=1S/C34H28Br2N2O4/c1-42-27-14-9-24(10-15-27)21-38-31(39)18-29(32(38)40)34(19-22-7-11-25(35)12-8-22)28-16-13-26(36)17-30(28)37(33(34)41)20-23-5-3-2-4-6-23/h2-17,29H,18-21H2,1H3/t29-,34+/m0/s1.
What are the key properties of (3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
(3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 688.42 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 139259388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).