(2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid

C22H21FN2O4 — CID 125120622

IUPAC(2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)CCO1
InChIInChI=1S/C22H21FN2O4/c23-15-7-5-14(6-8-15)21-17(16-3-1-2-4-18(16)24-21)9-10-20(26)25-11-12-29-19(13-25)22(27)28/h1-8,19,24H,9-13H2,(H,27,28)/t19-/m0/s1
InChIKeyOIWXSBFRQWDFSG-IBGZPJMESA-N
MW396.42 g/mol
LogP3.22
Rot. Bonds5

About (2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid

(2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid (PubChem CID 125120622) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid
PubChem CID125120622
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name(2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)CCO1
InChIInChI=1S/C22H21FN2O4/c23-15-7-5-14(6-8-15)21-17(16-3-1-2-4-18(16)24-21)9-10-20(26)25-11-12-29-19(13-25)22(27)28/h1-8,19,24H,9-13H2,(H,27,28)/t19-/m0/s1
InChIKeyOIWXSBFRQWDFSG-IBGZPJMESA-N
XLogP3.22
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxamide
CID 49418941
1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452065
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one
CID 41014984
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propan-1-one
CID 51488484
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55975974
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17481914
4-[3-(2-aminophenyl)propanoyl]morpholine-2-carboxylic acid
CID 107273042
1-(3,5-dimethylpiperidin-1-yl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 85458363
(2R)-4-[3-(5-phenylfuran-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124703973
4-(4-oxo-4-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119239623
(2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid
CID 125120396
4-(3-bromo-1H-indole-2-carbonyl)morpholine-2-carboxylic acid
CID 119239332

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid (CID 125120622) is (2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)CCO1.
What is the InChIKey of (2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid?
The InChIKey is OIWXSBFRQWDFSG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21FN2O4/c23-15-7-5-14(6-8-15)21-17(16-3-1-2-4-18(16)24-21)9-10-20(26)25-11-12-29-19(13-25)22(27)28/h1-8,19,24H,9-13H2,(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid?
(2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid has a molecular weight of 396.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125120622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).