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

C32H37ClF2N3O8P — CID 118330281

IUPAC[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCCOP(=O)(OCOC(=O)C(C)(C)C)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C32H37ClF2N3O8P/c1-6-45-47(43,46-18-44-31(42)32(3,4)5)22-10-11-23-24(19(2)39)16-37(26(23)13-22)17-28(40)38-15-21(34)12-27(38)30(41)36-14-20-8-7-9-25(33)29(20)35/h7-11,13,16,21,27H,6,12,14-15,17-18H2,1-5H3,(H,36,41)/t21-,27+,47?/m1/s1
InChIKeyPNAULORGIVJUQY-ZPUPSBMFSA-N
MW696.08 g/mol
LogP5.31
Rot. Bonds12

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

[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 118330281) has the molecular formula C32H37ClF2N3O8P and a molecular weight of 696.08 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]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.

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]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID118330281
Molecular FormulaC32H37ClF2N3O8P
Molecular Weight696.08 g/mol
Exact Mass695.20
IUPAC Name[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCCOP(=O)(OCOC(=O)C(C)(C)C)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C32H37ClF2N3O8P/c1-6-45-47(43,46-18-44-31(42)32(3,4)5)22-10-11-23-24(19(2)39)16-37(26(23)13-22)17-28(40)38-15-21(34)12-27(38)30(41)36-14-20-8-7-9-25(33)29(20)35/h7-11,13,16,21,27H,6,12,14-15,17-18H2,1-5H3,(H,36,41)/t21-,27+,47?/m1/s1
InChIKeyPNAULORGIVJUQY-ZPUPSBMFSA-N
XLogP5.31
TPSA133.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.08
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
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]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 118330281) is [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.
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]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
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]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is CCOP(=O)(OCOC(=O)C(C)(C)C)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]indol-6-yl]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is PNAULORGIVJUQY-ZPUPSBMFSA-N. The full InChI is InChI=1S/C32H37ClF2N3O8P/c1-6-45-47(43,46-18-44-31(42)32(3,4)5)22-10-11-23-24(19(2)39)16-37(26(23)13-22)17-28(40)38-15-21(34)12-27(38)30(41)36-14-20-8-7-9-25(33)29(20)35/h7-11,13,16,21,27H,6,12,14-15,17-18H2,1-5H3,(H,36,41)/t21-,27+,47?/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]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 696.08 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118330281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).