(2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid

C25H24FNO4S — CID 41010218

IUPAC(2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1=C(CC(=O)N2CCC[C@H]2C(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1
InChIInChI=1S/C25H24FNO4S/c1-15-20(12-16-5-8-18(9-6-16)32(2)31)19-10-7-17(26)13-22(19)21(15)14-24(28)27-11-3-4-23(27)25(29)30/h5-10,12-13,23H,3-4,11,14H2,1-2H3,(H,29,30)/b20-12-/t23-,32+/m0/s1
InChIKeySPKMYPWQGOEQLV-IHKIMVRHSA-N
MW453.54 g/mol
LogP4.36
Rot. Bonds5

About (2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 41010218) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is (2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID41010218
Molecular FormulaC25H24FNO4S
Molecular Weight453.54 g/mol
Exact Mass453.14
IUPAC Name(2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1=C(CC(=O)N2CCC[C@H]2C(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1
InChIInChI=1S/C25H24FNO4S/c1-15-20(12-16-5-8-18(9-6-16)32(2)31)19-10-7-17(26)13-22(19)21(15)14-24(28)27-11-3-4-23(27)25(29)30/h5-10,12-13,23H,3-4,11,14H2,1-2H3,(H,29,30)/b20-12-/t23-,32+/m0/s1
InChIKeySPKMYPWQGOEQLV-IHKIMVRHSA-N
XLogP4.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate
CID 70150631
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
CID 59167151
(2R)-1-[2-(2,5-difluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 96667389
[4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid
CID 142365718
5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 67027740
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
1-[2-(2,5-difluorophenyl)acetyl]piperidine-2-carboxylic acid
CID 119176055
5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene
CID 54327515
(2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid
CID 91458390
(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid
CID 124577139
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 73333397

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 41010218) is (2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid is CC1=C(CC(=O)N2CCC[C@H]2C(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1.
What is the InChIKey of (2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SPKMYPWQGOEQLV-IHKIMVRHSA-N. The full InChI is InChI=1S/C25H24FNO4S/c1-15-20(12-16-5-8-18(9-6-16)32(2)31)19-10-7-17(26)13-22(19)21(15)14-24(28)27-11-3-4-23(27)25(29)30/h5-10,12-13,23H,3-4,11,14H2,1-2H3,(H,29,30)/b20-12-/t23-,32+/m0/s1.
What are the key properties of (2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 41010218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).