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

C21H20ClN3O2 — CID 9350243

IUPAC(3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](NCCc3c[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/t18-/m0/s1
InChIKeyCNIRXEDNVVXCHY-SFHVURJKSA-N
MW381.86 g/mol
LogP3.59
Rot. Bonds5

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

(3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione (PubChem CID 9350243) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
PubChem CID9350243
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name(3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](NCCc3c[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/t18-/m0/s1
InChIKeyCNIRXEDNVVXCHY-SFHVURJKSA-N
XLogP3.59
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.59
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

(3R)-1-(2-ethylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 9350173
(3R)-1-(3,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7647709
[(3S)-1-(2-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(1H-indol-3-yl)ethyl]azanium
CID 9350242
(3R)-1-(3-chloro-4-fluorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 7357869
(3S)-1-(2-ethoxyphenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 27904241
(3S)-1-(4-bromophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 40818428
3-[2-(5-chloro-1H-indol-3-yl)ethylamino]-1-naphthalen-1-ylpyrrolidine-2,5-dione
CID 4874274
3-[2-(1H-indol-3-yl)ethylamino]-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 17067490
1-(3-methoxyphenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 4874263
(3S)-3-[2-(1H-indol-3-yl)ethylamino]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 27892840
1-(5-chloro-2-methylphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 4874247
(3R)-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 124542493

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione (CID 9350243) is (3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H](NCCc3c[nH]c4ccccc34)C2=O)c(Cl)c1.
What is the InChIKey of (3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione?
The InChIKey is CNIRXEDNVVXCHY-SFHVURJKSA-N. 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/t18-/m0/s1.
What are the key properties of (3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione?
(3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione has a molecular weight of 381.86 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chloro-4-methylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 9350243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).