(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide

C22H24FN3O4S — CID 42571227

IUPAC(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H24FN3O4S/c1-15(22(28)24-12-10-16-14-25-20-5-3-2-4-19(16)20)26-21(27)11-13-31(29,30)18-8-6-17(23)7-9-18/h2-9,14-15,25H,10-13H2,1H3,(H,24,28)(H,26,27)/t15-/m0/s1
InChIKeyQLWMWLPHOOLHGZ-HNNXBMFYSA-N
MW445.52 g/mol
LogP2.33
Rot. Bonds9

About (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide

(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide (PubChem CID 42571227) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
PubChem CID42571227
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H24FN3O4S/c1-15(22(28)24-12-10-16-14-25-20-5-3-2-4-19(16)20)26-21(27)11-13-31(29,30)18-8-6-17(23)7-9-18/h2-9,14-15,25H,10-13H2,1H3,(H,24,28)(H,26,27)/t15-/m0/s1
InChIKeyQLWMWLPHOOLHGZ-HNNXBMFYSA-N
XLogP2.33
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)sulfonyl-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 2108565
(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-N-propylpropanamide
CID 27860985
3-[(4-fluorophenyl)sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 18107802
2-[3-(1H-indol-3-yl)propanoylamino]-N-methylpropanamide
CID 47315730
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 27645506
N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51299013
3-(dimethylsulfamoyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 110343313
(2R)-N-[(2R)-butan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]propanamide
CID 52781483
(2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide
CID 10091557
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51164019
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
methyl 2-[4-(1H-indol-3-yl)butanoylamino]propanoate
CID 60638102

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide (CID 42571227) is (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide is C[C@H](NC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide?
The InChIKey is QLWMWLPHOOLHGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-15(22(28)24-12-10-16-14-25-20-5-3-2-4-19(16)20)26-21(27)11-13-31(29,30)18-8-6-17(23)7-9-18/h2-9,14-15,25H,10-13H2,1H3,(H,24,28)(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide?
(2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide has a molecular weight of 445.52 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 42571227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).