[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium

C20H19BrN3O2+ — CID 7678359

IUPAC[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium
SMILESO=C1C[C@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c21-14-5-7-15(8-6-14)24-19(25)11-18(20(24)26)22-10-9-13-12-23-17-4-2-1-3-16(13)17/h1-8,12,18,22-23H,9-11H2/p+1/t18-/m0/s1
InChIKeyDYUKMAHIKYBHGF-SFHVURJKSA-O
MW413.30 g/mol
LogP2.37
Rot. Bonds5

About [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium

[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium (PubChem CID 7678359) has the molecular formula C20H19BrN3O2+ and a molecular weight of 413.30 g/mol. Its IUPAC name is [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium.

Molecular Properties

Compound Name[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium
PubChem CID7678359
Molecular FormulaC20H19BrN3O2+
Molecular Weight413.30 g/mol
Exact Mass412.07
IUPAC Name[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium
SMILESO=C1C[C@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c21-14-5-7-15(8-6-14)24-19(25)11-18(20(24)26)22-10-9-13-12-23-17-4-2-1-3-16(13)17/h1-8,12,18,22-23H,9-11H2/p+1/t18-/m0/s1
InChIKeyDYUKMAHIKYBHGF-SFHVURJKSA-O
XLogP2.37
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium
CID 7647708
[(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium
CID 9350242
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]cyclopropanecarboxamide
CID 23830842
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 23830550
2-(2-fluorophenyl)ethyl-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4184953
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
(3S)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 27892840
(3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 40818428
2-(2,4-dichlorophenyl)ethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7309107
2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium
CID 4993829
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-phenylacetamide
CID 23971007
(3R)-1-(3,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7647709

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium?
The IUPAC name of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium (CID 7678359) is [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium.
What is the SMILES notation for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium?
The canonical SMILES for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium is O=C1C[C@H]([NH2+]CCc2c[nH]c3ccccc23)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium?
The InChIKey is DYUKMAHIKYBHGF-SFHVURJKSA-O. The full InChI is InChI=1S/C20H18BrN3O2/c21-14-5-7-15(8-6-14)24-19(25)11-18(20(24)26)22-10-9-13-12-23-17-4-2-1-3-16(13)17/h1-8,12,18,22-23H,9-11H2/p+1/t18-/m0/s1.
What are the key properties of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium?
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium has a molecular weight of 413.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium is sourced from PubChem (CID 7678359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).