1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone

C24H25ClFN3O3 — CID 130322642

IUPAC1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone
SMILESCOCC(=O)c1cn(CC(=O)N2CCCC2NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C24H25ClFN3O3/c1-32-15-21(30)18-13-28(20-9-3-2-7-17(18)20)14-23(31)29-11-5-10-22(29)27-12-16-6-4-8-19(25)24(16)26/h2-4,6-9,13,22,27H,5,10-12,14-15H2,1H3
InChIKeyYNCZSFPJTKAKPJ-UHFFFAOYSA-N
MW457.93 g/mol
LogP4.00
Rot. Bonds8

About 1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone

1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone (PubChem CID 130322642) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is 1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone
PubChem CID130322642
Molecular FormulaC24H25ClFN3O3
Molecular Weight457.93 g/mol
Exact Mass457.16
IUPAC Name1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone
SMILESCOCC(=O)c1cn(CC(=O)N2CCCC2NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C24H25ClFN3O3/c1-32-15-21(30)18-13-28(20-9-3-2-7-17(18)20)14-23(31)29-11-5-10-22(29)27-12-16-6-4-8-19(25)24(16)26/h2-4,6-9,13,22,27H,5,10-12,14-15H2,1H3
InChIKeyYNCZSFPJTKAKPJ-UHFFFAOYSA-N
XLogP4.00
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
CID 130322850
[(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidin-2-yl] N-[(3-chloro-2-fluorophenyl)methyl]carbamate
CID 130301737
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322522
methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate
CID 123234145
2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone
CID 130322511
(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322860
(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 163614805
1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 123358984
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
CID 129106692
(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid
CID 71009430
(2S)-1-[2-[3-acetyl-6-(tert-butylsulfamoylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130327918
1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
CID 159918024

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone?
The IUPAC name of 1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone (CID 130322642) is 1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone?
The canonical SMILES for 1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone is COCC(=O)c1cn(CC(=O)N2CCCC2NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone?
The InChIKey is YNCZSFPJTKAKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c1-32-15-21(30)18-13-28(20-9-3-2-7-17(18)20)14-23(31)29-11-5-10-22(29)27-12-16-6-4-8-19(25)24(16)26/h2-4,6-9,13,22,27H,5,10-12,14-15H2,1H3.
What are the key properties of 1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone?
1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone has a molecular weight of 457.93 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone is sourced from PubChem (CID 130322642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).