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

C32H35ClF2N3O13P — CID 118330324

IUPAC[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(OCOC(=O)O)OCOC(=O)OC(C)C)ccc12
InChIInChI=1S/C32H35ClF2N3O13P/c1-18(2)51-32(44)47-16-50-52(45,49-15-46-31(42)43)17-48-22-7-8-23-24(19(3)39)13-37(26(23)10-22)14-28(40)38-12-21(34)9-27(38)30(41)36-11-20-5-4-6-25(33)29(20)35/h4-8,10,13,18,21,27H,9,11-12,14-17H2,1-3H3,(H,36,41)(H,42,43)/t21-,27+,52?/m1/s1
InChIKeySXGHSHOIZLOBTI-PTCLDCMISA-N
MW774.06 g/mol
LogP5.63
Rot. Bonds16

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

[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 118330324) has the molecular formula C32H35ClF2N3O13P and a molecular weight of 774.06 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-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl 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]oxymethyl-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID118330324
Molecular FormulaC32H35ClF2N3O13P
Molecular Weight774.06 g/mol
Exact Mass773.16
IUPAC Name[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(OCOC(=O)O)OCOC(=O)OC(C)C)ccc12
InChIInChI=1S/C32H35ClF2N3O13P/c1-18(2)51-32(44)47-16-50-52(45,49-15-46-31(42)43)17-48-22-7-8-23-24(19(3)39)13-37(26(23)10-22)14-28(40)38-12-21(34)9-27(38)30(41)36-11-20-5-4-6-25(33)29(20)35/h4-8,10,13,18,21,27H,9,11-12,14-17H2,1-3H3,(H,36,41)(H,42,43)/t21-,27+,52?/m1/s1
InChIKeySXGHSHOIZLOBTI-PTCLDCMISA-N
XLogP5.63
TPSA198.23 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.06
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl 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]oxymethyl-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 118330324) is [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl 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]oxymethyl-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl 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]oxymethyl-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(OCOC(=O)O)OCOC(=O)OC(C)C)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]oxymethyl-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is SXGHSHOIZLOBTI-PTCLDCMISA-N. The full InChI is InChI=1S/C32H35ClF2N3O13P/c1-18(2)51-32(44)47-16-50-52(45,49-15-46-31(42)43)17-48-22-7-8-23-24(19(3)39)13-37(26(23)10-22)14-28(40)38-12-21(34)9-27(38)30(41)36-11-20-5-4-6-25(33)29(20)35/h4-8,10,13,18,21,27H,9,11-12,14-17H2,1-3H3,(H,36,41)(H,42,43)/t21-,27+,52?/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-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 774.06 g/mol, XLogP of 5.63, 16 rotatable bonds, 2 hydrogen bond donors, and 13 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-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 118330324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).