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

C25H25ClF2N3O7P — CID 118324208

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(O)O)ccc12
InChIInChI=1S/C25H25ClF2N3O7P/c1-14(32)19-11-30(21-8-17(5-6-18(19)21)38-13-39(35,36)37)12-23(33)31-10-16(27)7-22(31)25(34)29-9-15-3-2-4-20(26)24(15)28/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,29,34)(H2,35,36,37)/t16-,22+/m1/s1
InChIKeyULPUJECGGMHYKY-ZHRRBRCNSA-N
MW583.91 g/mol
LogP3.41
Rot. Bonds9

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

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid (PubChem CID 118324208) has the molecular formula C25H25ClF2N3O7P and a molecular weight of 583.91 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]oxymethylphosphonic 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]oxymethylphosphonic acid
PubChem CID118324208
Molecular FormulaC25H25ClF2N3O7P
Molecular Weight583.91 g/mol
Exact Mass583.11
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(O)O)ccc12
InChIInChI=1S/C25H25ClF2N3O7P/c1-14(32)19-11-30(21-8-17(5-6-18(19)21)38-13-39(35,36)37)12-23(33)31-10-16(27)7-22(31)25(34)29-9-15-3-2-4-20(26)24(15)28/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,29,34)(H2,35,36,37)/t16-,22+/m1/s1
InChIKeyULPUJECGGMHYKY-ZHRRBRCNSA-N
XLogP3.41
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.91
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]oxymethylphosphonic 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]oxymethylphosphonic acid (CID 118324208) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic 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]oxymethylphosphonic 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]oxymethylphosphonic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(O)O)ccc12.
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]oxymethylphosphonic acid?
The InChIKey is ULPUJECGGMHYKY-ZHRRBRCNSA-N. The full InChI is InChI=1S/C25H25ClF2N3O7P/c1-14(32)19-11-30(21-8-17(5-6-18(19)21)38-13-39(35,36)37)12-23(33)31-10-16(27)7-22(31)25(34)29-9-15-3-2-4-20(26)24(15)28/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,29,34)(H2,35,36,37)/t16-,22+/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]oxymethylphosphonic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid has a molecular weight of 583.91 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 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]oxymethylphosphonic acid is sourced from PubChem (CID 118324208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).