methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate

C24H28N4O5S — CID 55943740

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C24H28N4O5S/c1-27-10-12-28(13-11-27)34(31,32)19-7-5-6-17(14-19)23(29)26-22(24(30)33-2)15-18-16-25-21-9-4-3-8-20(18)21/h3-9,14,16,22,25H,10-13,15H2,1-2H3,(H,26,29)/t22-/m1/s1
InChIKeyLBHFFVRTJJXPTE-JOCHJYFZSA-N
MW484.58 g/mol
LogP1.62
Rot. Bonds7

About methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate (PubChem CID 55943740) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate
PubChem CID55943740
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C24H28N4O5S/c1-27-10-12-28(13-11-27)34(31,32)19-7-5-6-17(14-19)23(29)26-22(24(30)33-2)15-18-16-25-21-9-4-3-8-20(18)21/h3-9,14,16,22,25H,10-13,15H2,1-2H3,(H,26,29)/t22-/m1/s1
InChIKeyLBHFFVRTJJXPTE-JOCHJYFZSA-N
XLogP1.62
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 2508993
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CID 644217
methyl (2R)-3-(1H-indol-3-yl)-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]propanoate
CID 34377363
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
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
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
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methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
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-(thiophene-2-carbonylamino)propanoate
CID 6923544
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-methoxybenzamide
CID 110286403
N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate (CID 55943740) is methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate?
The InChIKey is LBHFFVRTJJXPTE-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-27-10-12-28(13-11-27)34(31,32)19-7-5-6-17(14-19)23(29)26-22(24(30)33-2)15-18-16-25-21-9-4-3-8-20(18)21/h3-9,14,16,22,25H,10-13,15H2,1-2H3,(H,26,29)/t22-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate has a molecular weight of 484.58 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate is sourced from PubChem (CID 55943740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).