3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one

C23H24ClN3O2 — CID 91538799

IUPAC3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2CCC(/C(C)=N/CCc3c[nH]c4ccc(Cl)cc34)C2=O)c1
InChIInChI=1S/C23H24ClN3O2/c1-15(25-10-8-16-14-26-22-7-6-17(24)12-21(16)22)20-9-11-27(23(20)28)18-4-3-5-19(13-18)29-2/h3-7,12-14,20,26H,8-11H2,1-2H3/b25-15+
InChIKeyJJZSHKYVERYYKF-MFKUBSTISA-N
MW409.92 g/mol
LogP4.89
Rot. Bonds6

About 3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one

3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one (PubChem CID 91538799) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
PubChem CID91538799
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2CCC(/C(C)=N/CCc3c[nH]c4ccc(Cl)cc34)C2=O)c1
InChIInChI=1S/C23H24ClN3O2/c1-15(25-10-8-16-14-26-22-7-6-17(24)12-21(16)22)20-9-11-27(23(20)28)18-4-3-5-19(13-18)29-2/h3-7,12-14,20,26H,8-11H2,1-2H3/b25-15+
InChIKeyJJZSHKYVERYYKF-MFKUBSTISA-N
XLogP4.89
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 66831801
(3R)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388624
3-[1-[2-(5-chloro-1H-indol-3-yl)ethylamino]ethenyl]-1-(3-pyrrol-1-ylphenyl)pyrrolidin-2-one
CID 70209880
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 66831856
1-(4-chloro-3-fluorophenyl)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 66832086
(3R)-3-[2-(5-chloro-1H-indol-3-yl)ethylamino]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 40520421
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 66831953
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-(1-methylindol-5-yl)-2-oxopyrrolidine-3-carboxamide
CID 66831944
1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918
(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
CID 125457892
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-methoxy-1H-indole
CID 69350318
(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 92991023

Frequently Asked Questions

What is the IUPAC name of 3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one (CID 91538799) is 3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is COc1cccc(N2CCC(/C(C)=N/CCc3c[nH]c4ccc(Cl)cc34)C2=O)c1.
What is the InChIKey of 3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is JJZSHKYVERYYKF-MFKUBSTISA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-15(25-10-8-16-14-26-22-7-6-17(24)12-21(16)22)20-9-11-27(23(20)28)18-4-3-5-19(13-18)29-2/h3-7,12-14,20,26H,8-11H2,1-2H3/b25-15+.
What are the key properties of 3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 409.92 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[2-(5-chloro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 91538799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).