methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate

C23H26N4O6S — CID 126560515

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1
InChIInChI=1S/C23H26N4O6S/c1-16-15-25(11-12-26(16)34(31,32)22-10-6-5-9-20(22)27(29)30)21(23(28)33-2)13-17-14-24-19-8-4-3-7-18(17)19/h3-10,14,16,21,24H,11-13,15H2,1-2H3/t16-,21-/m0/s1
InChIKeyPFLIMUMWGHXABC-KKSFZXQISA-N
MW486.55 g/mol
LogP2.56
Rot. Bonds7

About methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate (PubChem CID 126560515) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
PubChem CID126560515
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1
InChIInChI=1S/C23H26N4O6S/c1-16-15-25(11-12-26(16)34(31,32)22-10-6-5-9-20(22)27(29)30)21(23(28)33-2)13-17-14-24-19-8-4-3-7-18(17)19/h3-10,14,16,21,24H,11-13,15H2,1-2H3/t16-,21-/m0/s1
InChIKeyPFLIMUMWGHXABC-KKSFZXQISA-N
XLogP2.56
TPSA125.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560510
(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 134583875
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 138660279
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
methyl (2S)-3-(1H-indol-3-yl)-2-[(2S)-4-oxo-2-propan-2-yl-2,3-dihydropyridin-1-yl]propanoate
CID 15011785
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
2-amino-1-(2,4-dimethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 114350949
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid
CID 86742160

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate (CID 126560515) is methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The InChIKey is PFLIMUMWGHXABC-KKSFZXQISA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-16-15-25(11-12-26(16)34(31,32)22-10-6-5-9-20(22)27(29)30)21(23(28)33-2)13-17-14-24-19-8-4-3-7-18(17)19/h3-10,14,16,21,24H,11-13,15H2,1-2H3/t16-,21-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate has a molecular weight of 486.55 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate is sourced from PubChem (CID 126560515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).