(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C24H23BrFN3O3 — CID 130322860

IUPAC(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Br)c2F)c2ccccc12
InChIInChI=1S/C24H23BrFN3O3/c1-15(30)18-13-28(20-9-3-2-7-17(18)20)14-22(31)29-11-5-10-21(29)24(32)27-12-16-6-4-8-19(25)23(16)26/h2-4,6-9,13,21H,5,10-12,14H2,1H3,(H,27,32)/t21-/m0/s1
InChIKeySIQUMECLXBBUDK-NRFANRHFSA-N
MW500.37 g/mol
LogP4.05
Rot. Bonds6

About (2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 130322860) has the molecular formula C24H23BrFN3O3 and a molecular weight of 500.37 g/mol. Its IUPAC name is (2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID130322860
Molecular FormulaC24H23BrFN3O3
Molecular Weight500.37 g/mol
Exact Mass499.09
IUPAC Name(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Br)c2F)c2ccccc12
InChIInChI=1S/C24H23BrFN3O3/c1-15(30)18-13-28(20-9-3-2-7-17(18)20)14-22(31)29-11-5-10-21(29)24(32)27-12-16-6-4-8-19(25)23(16)26/h2-4,6-9,13,21H,5,10-12,14H2,1H3,(H,27,32)/t21-/m0/s1
InChIKeySIQUMECLXBBUDK-NRFANRHFSA-N
XLogP4.05
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
CID 130322850
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322522
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)-1-[2-[3-acetyl-6-(tert-butylsulfamoylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130327918
(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
[3-acetyl-1-[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid
CID 126641404
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
CID 130323415
methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate
CID 123234145
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-oxo-phenylphosphanium
CID 121447635
1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone
CID 130322642
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]boronic acid
CID 140686577

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 130322860) is (2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Br)c2F)c2ccccc12.
What is the InChIKey of (2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is SIQUMECLXBBUDK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23BrFN3O3/c1-15(30)18-13-28(20-9-3-2-7-17(18)20)14-22(31)29-11-5-10-21(29)24(32)27-12-16-6-4-8-19(25)23(16)26/h2-4,6-9,13,21H,5,10-12,14H2,1H3,(H,27,32)/t21-/m0/s1.
What are the key properties of (2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 500.37 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130322860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).