[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid

C25H24ClF2N2O7P — CID 149195888

IUPAC[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid
SMILESCOC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)ccc12
InChIInChI=1S/C25H24ClF2N2O7P/c1-37-25(33)18-12-29(20-10-16(38(34,35)36)6-7-17(18)20)13-23(32)30-11-15(27)9-21(30)22(31)8-5-14-3-2-4-19(26)24(14)28/h2-4,6-7,10,12,15,21H,5,8-9,11,13H2,1H3,(H2,34,35,36)/t15-,21+/m1/s1
InChIKeyXDSXKJSUNFQEJG-VFNWGFHPSA-N
MW568.90 g/mol
LogP3.16
Rot. Bonds8

About [1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid

[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid (PubChem CID 149195888) has the molecular formula C25H24ClF2N2O7P and a molecular weight of 568.90 g/mol. Its IUPAC name is [1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid
PubChem CID149195888
Molecular FormulaC25H24ClF2N2O7P
Molecular Weight568.90 g/mol
Exact Mass568.10
IUPAC Name[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid
SMILESCOC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)ccc12
InChIInChI=1S/C25H24ClF2N2O7P/c1-37-25(33)18-12-29(20-10-16(38(34,35)36)6-7-17(18)20)13-23(32)30-11-15(27)9-21(30)22(31)8-5-14-3-2-4-19(26)24(14)28/h2-4,6-7,10,12,15,21H,5,8-9,11,13H2,1H3,(H2,34,35,36)/t15-,21+/m1/s1
InChIKeyXDSXKJSUNFQEJG-VFNWGFHPSA-N
XLogP3.16
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.90
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2,5-dichlorobenzoyl)-1H-indole-3-carboxylate
CID 2944282
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-[(1R,3S,5R)-3-(3-chloro-2-fluoro-benzylcarbamoyl)-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indole-5-carboxylic acid methyl ester
CID 68283533
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 68283541
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
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
(3-acetyl-1-{2-[(2S,4R)-2-(3-chloro-2-fluoro-benzylcarbamoyl)-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl}-1H-indol-6-yl)-acetic acid methyl ester
CID 68283689
3-acetyl-1-{2-[(1R,3S,5R)-3-(3-chloro-2-fluoro-benzylcarbamoyl)-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indole-7-carboxylic acid methyl ester
CID 68283809
3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indole-6-carboxylic acid
CID 68283885
(2S,4R)-1-[2-(3-Acetyl-6-hydroxymethyl-indol-1-yl)-acetyl]-4-fluoro-pyrrolidine-2-carboxylic acid 3-chloro-2-fluoro-benzylamide
CID 68283978

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?
The IUPAC name of [1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid (CID 149195888) is [1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid.
What is the SMILES notation for [1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?
The canonical SMILES for [1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid is COC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2cc(P(=O)(O)O)ccc12.
What is the InChIKey of [1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?
The InChIKey is XDSXKJSUNFQEJG-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H24ClF2N2O7P/c1-37-25(33)18-12-29(20-10-16(38(34,35)36)6-7-17(18)20)13-23(32)30-11-15(27)9-21(30)22(31)8-5-14-3-2-4-19(26)24(14)28/h2-4,6-7,10,12,15,21H,5,8-9,11,13H2,1H3,(H2,34,35,36)/t15-,21+/m1/s1.
What are the key properties of [1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid?
[1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid has a molecular weight of 568.90 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-methoxycarbonylindol-6-yl]phosphonic acid is sourced from PubChem (CID 149195888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).