methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate

C23H28N4O5S — CID 55938904

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C
InChIInChI=1S/C23H28N4O5S/c1-26-15-17(33(30,31)27-10-6-3-7-11-27)13-21(26)22(28)25-20(23(29)32-2)12-16-14-24-19-9-5-4-8-18(16)19/h4-5,8-9,13-15,20,24H,3,6-7,10-12H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyRPJKLACFFURDQC-HXUWFJFHSA-N
MW472.57 g/mol
LogP2.20
Rot. Bonds7

About methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate (PubChem CID 55938904) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate
PubChem CID55938904
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C
InChIInChI=1S/C23H28N4O5S/c1-26-15-17(33(30,31)27-10-6-3-7-11-27)13-21(26)22(28)25-20(23(29)32-2)12-16-14-24-19-9-5-4-8-18(16)19/h4-5,8-9,13-15,20,24H,3,6-7,10-12H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyRPJKLACFFURDQC-HXUWFJFHSA-N
XLogP2.20
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)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
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-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55943740
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
methyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 78779833
1-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55842018
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
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 (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate (CID 55938904) is methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate?
The InChIKey is RPJKLACFFURDQC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-26-15-17(33(30,31)27-10-6-3-7-11-27)13-21(26)22(28)25-20(23(29)32-2)12-16-14-24-19-9-5-4-8-18(16)19/h4-5,8-9,13-15,20,24H,3,6-7,10-12H2,1-2H3,(H,25,28)/t20-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate has a molecular weight of 472.57 g/mol, XLogP of 2.20, 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-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 55938904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).