[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

C30H33ClF2N3O10P — CID 118324802

IUPAC[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(O)OCOC(=O)OC(C)C)ccc12
InChIInChI=1S/C30H33ClF2N3O10P/c1-17(2)46-30(40)43-15-45-47(41,42)16-44-21-7-8-22-23(18(3)37)13-35(25(22)10-21)14-27(38)36-12-20(32)9-26(36)29(39)34-11-19-5-4-6-24(31)28(19)33/h4-8,10,13,17,20,26H,9,11-12,14-16H2,1-3H3,(H,34,39)(H,41,42)
InChIKeyRHUZKLAPXDJDBQ-UHFFFAOYSA-N
MW700.03 g/mol
LogP4.95
Rot. Bonds13

About [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (PubChem CID 118324802) has the molecular formula C30H33ClF2N3O10P and a molecular weight of 700.03 g/mol. Its IUPAC name is [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
PubChem CID118324802
Molecular FormulaC30H33ClF2N3O10P
Molecular Weight700.03 g/mol
Exact Mass699.16
IUPAC Name[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(O)OCOC(=O)OC(C)C)ccc12
InChIInChI=1S/C30H33ClF2N3O10P/c1-17(2)46-30(40)43-15-45-47(41,42)16-44-21-7-8-22-23(18(3)37)13-35(25(22)10-21)14-27(38)36-12-20(32)9-26(36)29(39)34-11-19-5-4-6-24(31)28(19)33/h4-8,10,13,17,20,26H,9,11-12,14-16H2,1-3H3,(H,34,39)(H,41,42)
InChIKeyRHUZKLAPXDJDBQ-UHFFFAOYSA-N
XLogP4.95
TPSA162.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.03
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The IUPAC name of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (CID 118324802) is [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.
What is the SMILES notation for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The canonical SMILES for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(O)OCOC(=O)OC(C)C)ccc12.
What is the InChIKey of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The InChIKey is RHUZKLAPXDJDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N3O10P/c1-17(2)46-30(40)43-15-45-47(41,42)16-44-21-7-8-22-23(18(3)37)13-35(25(22)10-21)14-27(38)36-12-20(32)9-26(36)29(39)34-11-19-5-4-6-24(31)28(19)33/h4-8,10,13,17,20,26H,9,11-12,14-16H2,1-3H3,(H,34,39)(H,41,42).
What are the key properties of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 700.03 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 118324802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).