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

C30H33ClF2N3O10P — CID 118330336

IUPAC[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate
SMILESCOCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OCOC(C)=O
InChIInChI=1S/C30H33ClF2N3O10P/c1-18(37)24-13-35(26-10-22(7-8-23(24)26)44-17-47(41,45-15-42-3)46-16-43-19(2)38)14-28(39)36-12-21(32)9-27(36)30(40)34-11-20-5-4-6-25(31)29(20)33/h4-8,10,13,21,27H,9,11-12,14-17H2,1-3H3,(H,34,40)/t21-,27+,47?/m1/s1
InChIKeyYJWAUUXELIBMEK-ZPUPSBMFSA-N
MW700.03 g/mol
LogP4.58
Rot. Bonds15

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

[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate (PubChem CID 118330336) has the molecular formula C30H33ClF2N3O10P and a molecular weight of 700.03 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]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate.

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]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate
PubChem CID118330336
Molecular FormulaC30H33ClF2N3O10P
Molecular Weight700.03 g/mol
Exact Mass699.16
IUPAC Name[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate
SMILESCOCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OCOC(C)=O
InChIInChI=1S/C30H33ClF2N3O10P/c1-18(37)24-13-35(26-10-22(7-8-23(24)26)44-17-47(41,45-15-42-3)46-16-43-19(2)38)14-28(39)36-12-21(32)9-27(36)30(40)34-11-20-5-4-6-25(31)29(20)33/h4-8,10,13,21,27H,9,11-12,14-17H2,1-3H3,(H,34,40)/t21-,27+,47?/m1/s1
InChIKeyYJWAUUXELIBMEK-ZPUPSBMFSA-N
XLogP4.58
TPSA151.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.03
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate?
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]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate (CID 118330336) is [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate.
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]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate?
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]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate is COCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OCOC(C)=O.
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]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate?
The InChIKey is YJWAUUXELIBMEK-ZPUPSBMFSA-N. The full InChI is InChI=1S/C30H33ClF2N3O10P/c1-18(37)24-13-35(26-10-22(7-8-23(24)26)44-17-47(41,45-15-42-3)46-16-43-19(2)38)14-28(39)36-12-21(32)9-27(36)30(40)34-11-20-5-4-6-25(31)29(20)33/h4-8,10,13,21,27H,9,11-12,14-17H2,1-3H3,(H,34,40)/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]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate?
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate has a molecular weight of 700.03 g/mol, XLogP of 4.58, 15 rotatable bonds, 1 hydrogen bond donors, and 11 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]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate is sourced from PubChem (CID 118330336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).