[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid

C26H27ClF2N3O6P — CID 130318487

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OCP(C)(=O)O)cc12
InChIInChI=1S/C26H27ClF2N3O6P/c1-15(33)20-12-31(22-7-6-18(9-19(20)22)38-14-39(2,36)37)13-24(34)32-11-17(28)8-23(32)26(35)30-10-16-4-3-5-21(27)25(16)29/h3-7,9,12,17,23H,8,10-11,13-14H2,1-2H3,(H,30,35)(H,36,37)/t17-,23+/m1/s1
InChIKeyNFUFFSLOGWXSEM-HXOBKFHXSA-N
MW581.94 g/mol
LogP4.13
Rot. Bonds9

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid (PubChem CID 130318487) has the molecular formula C26H27ClF2N3O6P and a molecular weight of 581.94 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-5-yl]oxymethyl-methylphosphinic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid
PubChem CID130318487
Molecular FormulaC26H27ClF2N3O6P
Molecular Weight581.94 g/mol
Exact Mass581.13
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OCP(C)(=O)O)cc12
InChIInChI=1S/C26H27ClF2N3O6P/c1-15(33)20-12-31(22-7-6-18(9-19(20)22)38-14-39(2,36)37)13-24(34)32-11-17(28)8-23(32)26(35)30-10-16-4-3-5-21(27)25(16)29/h3-7,9,12,17,23H,8,10-11,13-14H2,1-2H3,(H,30,35)(H,36,37)/t17-,23+/m1/s1
InChIKeyNFUFFSLOGWXSEM-HXOBKFHXSA-N
XLogP4.13
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.94
LogP ≤ 54.13
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-[2-[3-acetyl-6-[[ethoxy(ethyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123194080
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate
CID 123170377
propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 118333627
(2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322246
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
[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
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
[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid
CID 130318490
1-O-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
CID 123455068
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 118322896

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-5-yl]oxymethyl-methylphosphinic acid?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid (CID 130318487) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic 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-5-yl]oxymethyl-methylphosphinic acid?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OCP(C)(=O)O)cc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid?
The InChIKey is NFUFFSLOGWXSEM-HXOBKFHXSA-N. The full InChI is InChI=1S/C26H27ClF2N3O6P/c1-15(33)20-12-31(22-7-6-18(9-19(20)22)38-14-39(2,36)37)13-24(34)32-11-17(28)8-23(32)26(35)30-10-16-4-3-5-21(27)25(16)29/h3-7,9,12,17,23H,8,10-11,13-14H2,1-2H3,(H,30,35)(H,36,37)/t17-,23+/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-5-yl]oxymethyl-methylphosphinic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid has a molecular weight of 581.94 g/mol, XLogP of 4.13, 9 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-5-yl]oxymethyl-methylphosphinic acid is sourced from PubChem (CID 130318487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).