3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid

C16H17FN2O4 — CID 120529779

IUPAC3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc2[nH]cc(CC(=O)N3CCC(F)(C(=O)O)C3)c12
InChIInChI=1S/C16H17FN2O4/c1-23-12-4-2-3-11-14(12)10(8-18-11)7-13(20)19-6-5-16(17,9-19)15(21)22/h2-4,8,18H,5-7,9H2,1H3,(H,21,22)
InChIKeyTXEOTCNGQDPRJF-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.74
Rot. Bonds4

About 3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529779) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120529779
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc2[nH]cc(CC(=O)N3CCC(F)(C(=O)O)C3)c12
InChIInChI=1S/C16H17FN2O4/c1-23-12-4-2-3-11-14(12)10(8-18-11)7-13(20)19-6-5-16(17,9-19)15(21)22/h2-4,8,18H,5-7,9H2,1H3,(H,21,22)
InChIKeyTXEOTCNGQDPRJF-UHFFFAOYSA-N
XLogP1.74
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(4-methoxy-1H-indol-3-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514837
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688254
4-hydroxy-1-[2-(4-methyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119251873
3-fluoro-1-[3-(2-methoxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258794
(3R,4R)-4-cyclopropyl-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979977
(6R)-4-[2-(4-methoxy-1H-indol-3-yl)acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536282
1-[(1R,6R)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-(4-ethoxy-1H-indol-3-yl)ethanone
CID 125143627
1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688249
2-(4-methoxy-1H-indol-3-yl)-1-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]ethanone
CID 136521359
(3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124687229
1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259401
1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259141

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 120529779) is 3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid is COc1cccc2[nH]cc(CC(=O)N3CCC(F)(C(=O)O)C3)c12.
What is the InChIKey of 3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is TXEOTCNGQDPRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-23-12-4-2-3-11-14(12)10(8-18-11)7-13(20)19-6-5-16(17,9-19)15(21)22/h2-4,8,18H,5-7,9H2,1H3,(H,21,22).
What are the key properties of 3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 320.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).