methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate

C21H21FN2O3S — CID 99787777

IUPACmethyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)Cc2c(C)[nH]c3ccc(F)cc23)C[C@@H]1c1ccsc1
InChIInChI=1S/C21H21FN2O3S/c1-12-15(16-7-14(22)3-4-19(16)23-12)8-20(25)24-9-17(13-5-6-28-11-13)18(10-24)21(26)27-2/h3-7,11,17-18,23H,8-10H2,1-2H3/t17-,18-/m1/s1
InChIKeyZZLIUXFGGYDWOT-QZTJIDSGSA-N
MW400.48 g/mol
LogP3.63
Rot. Bonds4

About methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate

methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate (PubChem CID 99787777) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
PubChem CID99787777
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Namemethyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)Cc2c(C)[nH]c3ccc(F)cc23)C[C@@H]1c1ccsc1
InChIInChI=1S/C21H21FN2O3S/c1-12-15(16-7-14(22)3-4-19(16)23-12)8-20(25)24-9-17(13-5-6-28-11-13)18(10-24)21(26)27-2/h3-7,11,17-18,23H,8-10H2,1-2H3/t17-,18-/m1/s1
InChIKeyZZLIUXFGGYDWOT-QZTJIDSGSA-N
XLogP3.63
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
CID 99787828
(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 165417203
1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 96513025
ethyl 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylate
CID 31896980
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 113211873
methyl (3S,4R)-1-[3-(4-ethoxyphenyl)propanoyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
CID 99787774
N-[(3aR,5S,6S,7aS)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]benzamide
CID 172672740
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32607717
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 95975011
(3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70720286
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 137335894
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(hydroxymethyl)-3-thiophen-3-ylpropyl]acetamide
CID 77082890

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate (CID 99787777) is methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(=O)Cc2c(C)[nH]c3ccc(F)cc23)C[C@@H]1c1ccsc1.
What is the InChIKey of methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
The InChIKey is ZZLIUXFGGYDWOT-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-12-15(16-7-14(22)3-4-19(16)23-12)8-20(25)24-9-17(13-5-6-28-11-13)18(10-24)21(26)27-2/h3-7,11,17-18,23H,8-10H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate?
methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 99787777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).