[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid

C27H29ClF2N3O6P — CID 118324197

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid
SMILESCCP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C27H29ClF2N3O6P/c1-3-40(37,38)15-39-19-7-8-20-21(16(2)34)13-32(23(20)10-19)14-25(35)33-12-18(29)9-24(33)27(36)31-11-17-5-4-6-22(28)26(17)30/h4-8,10,13,18,24H,3,9,11-12,14-15H2,1-2H3,(H,31,36)(H,37,38)/t18-,24+/m1/s1
InChIKeyWEFGZONQLHTXDL-KOSHJBKYSA-N
MW595.97 g/mol
LogP4.52
Rot. Bonds10

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid (PubChem CID 118324197) has the molecular formula C27H29ClF2N3O6P and a molecular weight of 595.97 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid
PubChem CID118324197
Molecular FormulaC27H29ClF2N3O6P
Molecular Weight595.97 g/mol
Exact Mass595.15
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid
SMILESCCP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C27H29ClF2N3O6P/c1-3-40(37,38)15-39-19-7-8-20-21(16(2)34)13-32(23(20)10-19)14-25(35)33-12-18(29)9-24(33)27(36)31-11-17-5-4-6-22(28)26(17)30/h4-8,10,13,18,24H,3,9,11-12,14-15H2,1-2H3,(H,31,36)(H,37,38)/t18-,24+/m1/s1
InChIKeyWEFGZONQLHTXDL-KOSHJBKYSA-N
XLogP4.52
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.97
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506225
N-(3-methoxyphenyl)-2-oxo-2-{1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}acetamide
CID 3514051
N-[(4-methoxyphenyl)methyl]-2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide
CID 7162311
2-(5-chloro-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 10783548
2-(5-chloro-1H-indol-3-yl)-N-[1-(4-methoxyphenyl)ethyl]-2-oxoacetamide
CID 10926395
2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoroindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 162646258
(2S,4R)-1-[2-[3-acetyl-6-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57519913
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 57520004
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-phenylmethoxyindole-3-carboxamide
CID 68283015
(1R,3S,5R)-2-[2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68283036
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(difluoromethoxy)indole-3-carboxamide
CID 68283060
(2S,4R)-1-[2-(3-acetyl-5-phenylmethoxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 68283072

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]indol-6-yl]oxymethyl-ethylphosphinic acid?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid (CID 118324197) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid is CCP(=O)(O)COc1ccc2c(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]indol-6-yl]oxymethyl-ethylphosphinic acid?
The InChIKey is WEFGZONQLHTXDL-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H29ClF2N3O6P/c1-3-40(37,38)15-39-19-7-8-20-21(16(2)34)13-32(23(20)10-19)14-25(35)33-12-18(29)9-24(33)27(36)31-11-17-5-4-6-22(28)26(17)30/h4-8,10,13,18,24H,3,9,11-12,14-15H2,1-2H3,(H,31,36)(H,37,38)/t18-,24+/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]indol-6-yl]oxymethyl-ethylphosphinic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid has a molecular weight of 595.97 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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]indol-6-yl]oxymethyl-ethylphosphinic acid is sourced from PubChem (CID 118324197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).