(3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione

C22H21BrN2O2 — CID 2032606

IUPAC(3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione
SMILESCCCCn1cc([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21
InChIInChI=1S/C22H21BrN2O2/c1-2-3-12-24-14-19(17-6-4-5-7-20(17)24)18-13-21(26)25(22(18)27)16-10-8-15(23)9-11-16/h4-11,14,18H,2-3,12-13H2,1H3/t18-/m0/s1
InChIKeyCBBRMVMRGSPZJN-SFHVURJKSA-N
MW425.33 g/mol
LogP5.25
Rot. Bonds5

About (3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione

(3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione (PubChem CID 2032606) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione
PubChem CID2032606
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC Name(3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione
SMILESCCCCn1cc([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21
InChIInChI=1S/C22H21BrN2O2/c1-2-3-12-24-14-19(17-6-4-5-7-20(17)24)18-13-21(26)25(22(18)27)16-10-8-15(23)9-11-16/h4-11,14,18H,2-3,12-13H2,1H3/t18-/m0/s1
InChIKeyCBBRMVMRGSPZJN-SFHVURJKSA-N
XLogP5.25
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione
CID 2032601
1-(4-bromophenyl)-3-(1-ethylindol-3-yl)pyrrolidine-2,5-dione
CID 2981951
1-phenyl-3-(1-propylindol-3-yl)pyrrolidine-2,5-dione
CID 23605678
3-(1-ethylindol-3-yl)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
CID 2988657
(3S)-3-(1-methylindol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 946422
(3S)-3-(1-benzylindol-3-yl)-1-methylpyrrolidine-2,5-dione
CID 2219919
(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione
CID 51389715
(3R)-1-(3-methoxyphenyl)-3-(1-methylindol-3-yl)pyrrolidine-2,5-dione
CID 908648
(3S)-1-(2,6-dichlorophenyl)-3-(1-methylindol-3-yl)pyrrolidine-2,5-dione
CID 2010895
(3S)-3-(1-methylindol-3-yl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 942919
(3R)-1-(4-bromophenyl)-3-(dodecylamino)pyrrolidine-2,5-dione
CID 98066333
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione (CID 2032606) is (3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione is CCCCn1cc([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21.
What is the InChIKey of (3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is CBBRMVMRGSPZJN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c1-2-3-12-24-14-19(17-6-4-5-7-20(17)24)18-13-21(26)25(22(18)27)16-10-8-15(23)9-11-16/h4-11,14,18H,2-3,12-13H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 425.33 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-3-(1-butylindol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2032606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).