(3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione

C29H27BrN2O3 — CID 122376170

IUPAC(3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione
SMILESCC(C)(C)c1cc(Br)ccc1N1C(=O)C[C@H]([C@@]2(Cc3ccccc3)C(=O)Nc3ccccc32)C1=O
InChIInChI=1S/C29H27BrN2O3/c1-28(2,3)21-15-19(30)13-14-24(21)32-25(33)16-22(26(32)34)29(17-18-9-5-4-6-10-18)20-11-7-8-12-23(20)31-27(29)35/h4-15,22H,16-17H2,1-3H3,(H,31,35)/t22-,29-/m0/s1
InChIKeyBYQSJVMMSSEVLA-ZTOMLWHTSA-N
MW531.45 g/mol
LogP5.76
Rot. Bonds4

About (3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione

(3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione (PubChem CID 122376170) has the molecular formula C29H27BrN2O3 and a molecular weight of 531.45 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione
PubChem CID122376170
Molecular FormulaC29H27BrN2O3
Molecular Weight531.45 g/mol
Exact Mass530.12
IUPAC Name(3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione
SMILESCC(C)(C)c1cc(Br)ccc1N1C(=O)C[C@H]([C@@]2(Cc3ccccc3)C(=O)Nc3ccccc32)C1=O
InChIInChI=1S/C29H27BrN2O3/c1-28(2,3)21-15-19(30)13-14-24(21)32-25(33)16-22(26(32)34)29(17-18-9-5-4-6-10-18)20-11-7-8-12-23(20)31-27(29)35/h4-15,22H,16-17H2,1-3H3,(H,31,35)/t22-,29-/m0/s1
InChIKeyBYQSJVMMSSEVLA-ZTOMLWHTSA-N
XLogP5.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5'-Bromo-2-butyl-spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956438
5-bromo-3,3-dimethyl-2,3-dihydro-1H-indol-2-one
CID 12052796
N-(4-bromophenyl)-4-(1,3-dioxooctahydro-2H-isoindol-2-yl)benzamide
CID 2931621
5-bromo-3-(2-fluorobenzyl)-1,3-dihydro-2H-indol-2-one
CID 2994360
5-bromo-3,3-bis(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-7-methyl-1,3-dihydro-2H-indol-2-one
CID 4420032
(1S,2S)-5'-bromo-2-(pyrrolidine-1-carbonyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956432
(1S,2S)-5'-bromo-2-(piperidine-1-carbonyl)spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956433
(1S,2S)-5'-bromo-N-methoxy-N-methyl-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxamide
CID 15956435
(1S,2S)-5'-bromo-2-pentanoyl-spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956436
5-Bromo-3-[(2-methylphenyl)methyl]-2,3-dihydro-1H-indol-2-one
CID 16015350
5-bromo-2'-hept-1-ynylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 44410114
N-(4-bromophenyl)-2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]acetamide
CID 46902963

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione (CID 122376170) is (3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione is CC(C)(C)c1cc(Br)ccc1N1C(=O)C[C@H]([C@@]2(Cc3ccccc3)C(=O)Nc3ccccc32)C1=O.
What is the InChIKey of (3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione?
The InChIKey is BYQSJVMMSSEVLA-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H27BrN2O3/c1-28(2,3)21-15-19(30)13-14-24(21)32-25(33)16-22(26(32)34)29(17-18-9-5-4-6-10-18)20-11-7-8-12-23(20)31-27(29)35/h4-15,22H,16-17H2,1-3H3,(H,31,35)/t22-,29-/m0/s1.
What are the key properties of (3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione?
(3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione has a molecular weight of 531.45 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R)-3-benzyl-2-oxo-1H-indol-3-yl]-1-(4-bromo-2-tert-butylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 122376170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).