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

C21H21ClN3O2+ — CID 9350242

IUPAC[(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium
SMILESCc1ccc(N2C(=O)C[C@H]([NH2+]CCc3c[nH]c4ccccc34)C2=O)c(Cl)c1
InChIInChI=1S/C21H20ClN3O2/c1-13-6-7-19(16(22)10-13)25-20(26)11-18(21(25)27)23-9-8-14-12-24-17-5-3-2-4-15(14)17/h2-7,10,12,18,23-24H,8-9,11H2,1H3/p+1/t18-/m0/s1
InChIKeyCNIRXEDNVVXCHY-SFHVURJKSA-O
MW382.87 g/mol
LogP2.57
Rot. Bonds5

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

[(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium (PubChem CID 9350242) has the molecular formula C21H21ClN3O2+ and a molecular weight of 382.87 g/mol. Its IUPAC name is [(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium.

Molecular Properties

Compound Name[(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium
PubChem CID9350242
Molecular FormulaC21H21ClN3O2+
Molecular Weight382.87 g/mol
Exact Mass382.13
IUPAC Name[(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium
SMILESCc1ccc(N2C(=O)C[C@H]([NH2+]CCc3c[nH]c4ccccc34)C2=O)c(Cl)c1
InChIInChI=1S/C21H20ClN3O2/c1-13-6-7-19(16(22)10-13)25-20(26)11-18(21(25)27)23-9-8-14-12-24-17-5-3-2-4-15(14)17/h2-7,10,12,18,23-24H,8-9,11H2,1H3/p+1/t18-/m0/s1
InChIKeyCNIRXEDNVVXCHY-SFHVURJKSA-O
XLogP2.57
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.57
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)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 9350243
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium
CID 7678359
2-(2-fluorophenyl)ethyl-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4184953
(3R)-1-(2-ethylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 9350173
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
(3R)-1-(3,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7647709
(3R)-1-(3-chloro-4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7357869
N-(2-chloro-4-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 7926669
4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23886885
[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 7453507
cyclooctyl-[2-(1H-indol-3-yl)ethyl]azanium
CID 6935303

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium?
The IUPAC name of [(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium (CID 9350242) is [(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium.
What is the SMILES notation for [(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium?
The canonical SMILES for [(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium is Cc1ccc(N2C(=O)C[C@H]([NH2+]CCc3c[nH]c4ccccc34)C2=O)c(Cl)c1.
What is the InChIKey of [(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium?
The InChIKey is CNIRXEDNVVXCHY-SFHVURJKSA-O. The full InChI is InChI=1S/C21H20ClN3O2/c1-13-6-7-19(16(22)10-13)25-20(26)11-18(21(25)27)23-9-8-14-12-24-17-5-3-2-4-15(14)17/h2-7,10,12,18,23-24H,8-9,11H2,1H3/p+1/t18-/m0/s1.
What are the key properties of [(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium?
[(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium has a molecular weight of 382.87 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium is sourced from PubChem (CID 9350242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).