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

C28H29ClF2N3O9P — CID 118330319

IUPAC[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl hydrogen carbonate
SMILESCCOP(=O)(OCOC(=O)O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C28H29ClF2N3O9P/c1-3-42-44(40,43-15-41-28(38)39)19-7-8-20-21(16(2)35)13-33(23(20)10-19)14-25(36)34-12-18(30)9-24(34)27(37)32-11-17-5-4-6-22(29)26(17)31/h4-8,10,13,18,24H,3,9,11-12,14-15H2,1-2H3,(H,32,37)(H,38,39)/t18-,24+,44?/m1/s1
InChIKeyQRNNYRHWSSZSSD-NUMMPCDSSA-N
MW655.98 g/mol
LogP4.42
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 hydrogen carbonate

[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl hydrogen carbonate (PubChem CID 118330319) has the molecular formula C28H29ClF2N3O9P and a molecular weight of 655.98 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 hydrogen carbonate.

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 hydrogen carbonate
PubChem CID118330319
Molecular FormulaC28H29ClF2N3O9P
Molecular Weight655.98 g/mol
Exact Mass655.13
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 hydrogen carbonate
SMILESCCOP(=O)(OCOC(=O)O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C28H29ClF2N3O9P/c1-3-42-44(40,43-15-41-28(38)39)19-7-8-20-21(16(2)35)13-33(23(20)10-19)14-25(36)34-12-18(30)9-24(34)27(37)32-11-17-5-4-6-22(29)26(17)31/h4-8,10,13,18,24H,3,9,11-12,14-15H2,1-2H3,(H,32,37)(H,38,39)/t18-,24+,44?/m1/s1
InChIKeyQRNNYRHWSSZSSD-NUMMPCDSSA-N
XLogP4.42
TPSA153.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.98
LogP ≤ 54.42
H-Bond Donors ≤ 52
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 hydrogen carbonate?
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 hydrogen carbonate (CID 118330319) is [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl hydrogen carbonate.
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 hydrogen carbonate?
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 hydrogen carbonate is CCOP(=O)(OCOC(=O)O)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 hydrogen carbonate?
The InChIKey is QRNNYRHWSSZSSD-NUMMPCDSSA-N. The full InChI is InChI=1S/C28H29ClF2N3O9P/c1-3-42-44(40,43-15-41-28(38)39)19-7-8-20-21(16(2)35)13-33(23(20)10-19)14-25(36)34-12-18(30)9-24(34)27(37)32-11-17-5-4-6-22(29)26(17)31/h4-8,10,13,18,24H,3,9,11-12,14-15H2,1-2H3,(H,32,37)(H,38,39)/t18-,24+,44?/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 hydrogen carbonate?
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl hydrogen carbonate has a molecular weight of 655.98 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 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 hydrogen carbonate is sourced from PubChem (CID 118330319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).