(3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione

C28H25ClN2O3 — CID 122376171

IUPAC(3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione
SMILESCC(C)(C)c1cc(Cl)ccc1N1C(=O)C[C@H]([C@@]2(c3ccccc3)C(=O)Nc3ccccc32)C1=O
InChIInChI=1S/C28H25ClN2O3/c1-27(2,3)20-15-18(29)13-14-23(20)31-24(32)16-21(25(31)33)28(17-9-5-4-6-10-17)19-11-7-8-12-22(19)30-26(28)34/h4-15,21H,16H2,1-3H3,(H,30,34)/t21-,28-/m0/s1
InChIKeyHPGVIXZGQPTRJY-KMRXNPHXSA-N
MW472.97 g/mol
LogP5.46
Rot. Bonds3

About (3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione

(3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione (PubChem CID 122376171) has the molecular formula C28H25ClN2O3 and a molecular weight of 472.97 g/mol. Its IUPAC name is (3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione
PubChem CID122376171
Molecular FormulaC28H25ClN2O3
Molecular Weight472.97 g/mol
Exact Mass472.16
IUPAC Name(3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione
SMILESCC(C)(C)c1cc(Cl)ccc1N1C(=O)C[C@H]([C@@]2(c3ccccc3)C(=O)Nc3ccccc32)C1=O
InChIInChI=1S/C28H25ClN2O3/c1-27(2,3)20-15-18(29)13-14-23(20)31-24(32)16-21(25(31)33)28(17-9-5-4-6-10-17)19-11-7-8-12-22(19)30-26(28)34/h4-15,21H,16H2,1-3H3,(H,30,34)/t21-,28-/m0/s1
InChIKeyHPGVIXZGQPTRJY-KMRXNPHXSA-N
XLogP5.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione (CID 122376171) is (3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione is CC(C)(C)c1cc(Cl)ccc1N1C(=O)C[C@H]([C@@]2(c3ccccc3)C(=O)Nc3ccccc32)C1=O.
What is the InChIKey of (3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione?
The InChIKey is HPGVIXZGQPTRJY-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H25ClN2O3/c1-27(2,3)20-15-18(29)13-14-23(20)31-24(32)16-21(25(31)33)28(17-9-5-4-6-10-17)19-11-7-8-12-22(19)30-26(28)34/h4-15,21H,16H2,1-3H3,(H,30,34)/t21-,28-/m0/s1.
What are the key properties of (3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione?
(3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione has a molecular weight of 472.97 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-tert-butyl-4-chlorophenyl)-3-[(3S)-2-oxo-3-phenyl-1H-indol-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122376171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).