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

C30H33ClF2N3O8P — CID 123302293

IUPAC[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)C(C)(C)C)ccc12
InChIInChI=1S/C30H33ClF2N3O8P/c1-17(37)22-14-35(24-11-20(8-9-21(22)24)45(41,42)44-16-43-29(40)30(2,3)4)15-26(38)36-13-19(32)10-25(36)28(39)34-12-18-6-5-7-23(31)27(18)33/h5-9,11,14,19,25H,10,12-13,15-16H2,1-4H3,(H,34,39)(H,41,42)
InChIKeyOGSCLVVCVXDMAB-UHFFFAOYSA-N
MW668.03 g/mol
LogP4.27
Rot. Bonds10

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

[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 123302293) has the molecular formula C30H33ClF2N3O8P and a molecular weight of 668.03 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]-(2,2-dimethylpropanoyloxymethoxy)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]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
PubChem CID123302293
Molecular FormulaC30H33ClF2N3O8P
Molecular Weight668.03 g/mol
Exact Mass667.17
IUPAC Name[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)C(C)(C)C)ccc12
InChIInChI=1S/C30H33ClF2N3O8P/c1-17(37)22-14-35(24-11-20(8-9-21(22)24)45(41,42)44-16-43-29(40)30(2,3)4)15-26(38)36-13-19(32)10-25(36)28(39)34-12-18-6-5-7-23(31)27(18)33/h5-9,11,14,19,25H,10,12-13,15-16H2,1-4H3,(H,34,39)(H,41,42)
InChIKeyOGSCLVVCVXDMAB-UHFFFAOYSA-N
XLogP4.27
TPSA144.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.03
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 57519909
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-5-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57520001
(2R,3S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-2-carboxamide
CID 68283037
(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3,4-difluoropyrrolidine-2-carboxamide
CID 68283124
6-chloro-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 68283324
Methyl 3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indole-6-carboxylate
CID 68283356
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2-methoxyacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 68283523
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 68283552
(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68283555
(1R,3S,4S)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 68283604
3-[({(2S,4R)-1-[2-(3-Acetyl-indol-1-yl)-acetyl]-4-fluoro-pyrrolidine-2-carbonyl}-amino)-methyl]-5-chloro-4-fluoro-benzoic acid
CID 68283607
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]-4-methylpyrrolidine-2-carboxamide
CID 68283665

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]-(2,2-dimethylpropanoyloxymethoxy)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]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 123302293) is [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)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]-(2,2-dimethylpropanoyloxymethoxy)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]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)C(C)(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]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The InChIKey is OGSCLVVCVXDMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N3O8P/c1-17(37)22-14-35(24-11-20(8-9-21(22)24)45(41,42)44-16-43-29(40)30(2,3)4)15-26(38)36-13-19(32)10-25(36)28(39)34-12-18-6-5-7-23(31)27(18)33/h5-9,11,14,19,25H,10,12-13,15-16H2,1-4H3,(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]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 668.03 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 123302293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).