(3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione

C21H20BrN3O2 — CID 40818428

IUPAC(3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
SMILESCc1ccc2[nH]cc(CCN[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c2c1
InChIInChI=1S/C21H20BrN3O2/c1-13-2-7-18-17(10-13)14(12-24-18)8-9-23-19-11-20(26)25(21(19)27)16-5-3-15(22)4-6-16/h2-7,10,12,19,23-24H,8-9,11H2,1H3/t19-/m0/s1
InChIKeyAQDDUKJWFBQPCA-IBGZPJMESA-N
MW426.31 g/mol
LogP3.70
Rot. Bonds5

About (3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione

(3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione (PubChem CID 40818428) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
PubChem CID40818428
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name(3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
SMILESCc1ccc2[nH]cc(CCN[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c2c1
InChIInChI=1S/C21H20BrN3O2/c1-13-2-7-18-17(10-13)14(12-24-18)8-9-23-19-11-20(26)25(21(19)27)16-5-3-15(22)4-6-16/h2-7,10,12,19,23-24H,8-9,11H2,1H3/t19-/m0/s1
InChIKeyAQDDUKJWFBQPCA-IBGZPJMESA-N
XLogP3.70
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 4874263
(3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 124542493
1-(4-fluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 4874251
(3R)-1-(4-fluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7335759
(3S)-1-(2-ethoxyphenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 27904241
(3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 9350243
N-[4-[(3S)-3-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 124542495
ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27892820
(3R)-1-(3,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7647709
(3S)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 27892840
(3R)-3-[2-(5-chloro-1H-indol-3-yl)ethylamino]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 40520421
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7335769

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione (CID 40818428) is (3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione is Cc1ccc2[nH]cc(CCN[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c2c1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione?
The InChIKey is AQDDUKJWFBQPCA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-13-2-7-18-17(10-13)14(12-24-18)8-9-23-19-11-20(26)25(21(19)27)16-5-3-15(22)4-6-16/h2-7,10,12,19,23-24H,8-9,11H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione?
(3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione has a molecular weight of 426.31 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 40818428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).