[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

C22H23FN2O5S — CID 30800273

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESC[C@H](OC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H23FN2O5S/c1-15(22(27)19-14-24-20-7-4-3-6-18(19)20)30-21(26)8-5-13-25(2)31(28,29)17-11-9-16(23)10-12-17/h3-4,6-7,9-12,14-15,24H,5,8,13H2,1-2H3/t15-/m0/s1
InChIKeyYOLLTYQERXCBSC-HNNXBMFYSA-N
MW446.50 g/mol
LogP3.52
Rot. Bonds9

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 30800273) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID30800273
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESC[C@H](OC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H23FN2O5S/c1-15(22(27)19-14-24-20-7-4-3-6-18(19)20)30-21(26)8-5-13-25(2)31(28,29)17-11-9-16(23)10-12-17/h3-4,6-7,9-12,14-15,24H,5,8,13H2,1-2H3/t15-/m0/s1
InChIKeyYOLLTYQERXCBSC-HNNXBMFYSA-N
XLogP3.52
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate with MolForge

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Related Compounds

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954111
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661248
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676157
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 27645506
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877594
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 9139492
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55420276
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914367
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212497
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822588
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822583

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 30800273) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is C[C@H](OC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is YOLLTYQERXCBSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-15(22(27)19-14-24-20-7-4-3-6-18(19)20)30-21(26)8-5-13-25(2)31(28,29)17-11-9-16(23)10-12-17/h3-4,6-7,9-12,14-15,24H,5,8,13H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 446.50 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 30800273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).