methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate

C24H27N3O5S — CID 2508993

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C24H27N3O5S/c1-32-24(29)22(15-18-16-25-21-11-4-3-10-20(18)21)26-23(28)17-8-7-9-19(14-17)33(30,31)27-12-5-2-6-13-27/h3-4,7-11,14,16,22,25H,2,5-6,12-13,15H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyNJZLKNMZNXPAHG-JOCHJYFZSA-N
MW469.56 g/mol
LogP2.86
Rot. Bonds7

About methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate (PubChem CID 2508993) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
PubChem CID2508993
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C24H27N3O5S/c1-32-24(29)22(15-18-16-25-21-11-4-3-10-20(18)21)26-23(28)17-8-7-9-19(14-17)33(30,31)27-12-5-2-6-13-27/h3-4,7-11,14,16,22,25H,2,5-6,12-13,15H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyNJZLKNMZNXPAHG-JOCHJYFZSA-N
XLogP2.86
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55943740
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate
CID 55938904
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11146575
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-methoxybenzamide
CID 110286403
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate
CID 9404699
methyl (2R)-3-(1H-indol-3-yl)-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]propanoate
CID 34377363
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7613365

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate (CID 2508993) is methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate?
The InChIKey is NJZLKNMZNXPAHG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-32-24(29)22(15-18-16-25-21-11-4-3-10-20(18)21)26-23(28)17-8-7-9-19(14-17)33(30,31)27-12-5-2-6-13-27/h3-4,7-11,14,16,22,25H,2,5-6,12-13,15H2,1H3,(H,26,28)/t22-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate has a molecular weight of 469.56 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate is sourced from PubChem (CID 2508993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).