3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide

C28H26ClF2N5O4 — CID 123374240

IUPAC3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide
SMILESCCON=C(C#N)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C28H26ClF2N5O4/c1-3-40-34-23(11-32)17-7-8-20-21(16(2)37)14-35(24(20)9-17)15-26(38)36-13-19(30)10-25(36)28(39)33-12-18-5-4-6-22(29)27(18)31/h4-9,14,19,25H,3,10,12-13,15H2,1-2H3,(H,33,39)/t19-,25+/m1/s1
InChIKeyXMBRGJKGICNVGF-CLOONOSVSA-N
MW570.00 g/mol
LogP4.16
Rot. Bonds9

About 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide

3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide (PubChem CID 123374240) has the molecular formula C28H26ClF2N5O4 and a molecular weight of 570.00 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide.

Molecular Properties

Compound Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide
PubChem CID123374240
Molecular FormulaC28H26ClF2N5O4
Molecular Weight570.00 g/mol
Exact Mass569.16
IUPAC Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide
SMILESCCON=C(C#N)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C28H26ClF2N5O4/c1-3-40-34-23(11-32)17-7-8-20-21(16(2)37)14-35(24(20)9-17)15-26(38)36-13-19(30)10-25(36)28(39)33-12-18-5-4-6-22(29)27(18)31/h4-9,14,19,25H,3,10,12-13,15H2,1-2H3,(H,33,39)/t19-,25+/m1/s1
InChIKeyXMBRGJKGICNVGF-CLOONOSVSA-N
XLogP4.16
TPSA116.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.00
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118341300
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]prop-2-ynoic acid
CID 118322942
[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
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenylphosphinic acid
CID 123887546
tert-butyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]carbamate
CID 118322387
1-[2-[3-acetyl-6-[[ethoxy(ethyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123194080
1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123402824
(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322376
(2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118332587
(2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322246

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide?
The IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide (CID 123374240) is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide.
What is the SMILES notation for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide?
The canonical SMILES for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide is CCON=C(C#N)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide?
The InChIKey is XMBRGJKGICNVGF-CLOONOSVSA-N. The full InChI is InChI=1S/C28H26ClF2N5O4/c1-3-40-34-23(11-32)17-7-8-20-21(16(2)37)14-35(24(20)9-17)15-26(38)36-13-19(30)10-25(36)28(39)33-12-18-5-4-6-22(29)27(18)31/h4-9,14,19,25H,3,10,12-13,15H2,1-2H3,(H,33,39)/t19-,25+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide?
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide has a molecular weight of 570.00 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide is sourced from PubChem (CID 123374240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).