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

C26H27ClF2N3O7P — CID 118324202

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-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)N[C@H](C)c2cccc(Cl)c2F)c2cc(OCP(=O)(O)O)ccc12
InChIInChI=1S/C26H27ClF2N3O7P/c1-14(18-4-3-5-21(27)25(18)29)30-26(35)23-8-16(28)10-32(23)24(34)12-31-11-20(15(2)33)19-7-6-17(9-22(19)31)39-13-40(36,37)38/h3-7,9,11,14,16,23H,8,10,12-13H2,1-2H3,(H,30,35)(H2,36,37,38)/t14-,16-,23+/m1/s1
InChIKeyTVJQGMBOZSFLCO-SWHMAYCHSA-N
MW597.94 g/mol
LogP3.97
Rot. Bonds9

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

[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid (PubChem CID 118324202) has the molecular formula C26H27ClF2N3O7P and a molecular weight of 597.94 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
PubChem CID118324202
Molecular FormulaC26H27ClF2N3O7P
Molecular Weight597.94 g/mol
Exact Mass597.12
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-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)N[C@H](C)c2cccc(Cl)c2F)c2cc(OCP(=O)(O)O)ccc12
InChIInChI=1S/C26H27ClF2N3O7P/c1-14(18-4-3-5-21(27)25(18)29)30-26(35)23-8-16(28)10-32(23)24(34)12-31-11-20(15(2)33)19-7-6-17(9-22(19)31)39-13-40(36,37)38/h3-7,9,11,14,16,23H,8,10,12-13H2,1-2H3,(H,30,35)(H2,36,37,38)/t14-,16-,23+/m1/s1
InChIKeyTVJQGMBOZSFLCO-SWHMAYCHSA-N
XLogP3.97
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.94
LogP ≤ 53.97
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-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid (CID 118324202) is [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-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)N[C@H](C)c2cccc(Cl)c2F)c2cc(OCP(=O)(O)O)ccc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?
The InChIKey is TVJQGMBOZSFLCO-SWHMAYCHSA-N. The full InChI is InChI=1S/C26H27ClF2N3O7P/c1-14(18-4-3-5-21(27)25(18)29)30-26(35)23-8-16(28)10-32(23)24(34)12-31-11-20(15(2)33)19-7-6-17(9-22(19)31)39-13-40(36,37)38/h3-7,9,11,14,16,23H,8,10,12-13H2,1-2H3,(H,30,35)(H2,36,37,38)/t14-,16-,23+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid has a molecular weight of 597.94 g/mol, XLogP of 3.97, 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-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 118324202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).