[5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate

C24H20N4O8S — CID 102595912

IUPAC[5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCc1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C24H20N4O8S/c25-22(12-16-4-2-1-3-5-16)24(29)36-15-17-14-26(23-11-8-19(28(32)33)13-21(17)23)37(34,35)20-9-6-18(7-10-20)27(30)31/h1-11,13-14,22H,12,15,25H2/t22-/m0/s1
InChIKeyUUXIXFLNMAEYSB-QFIPXVFZSA-N
MW524.51 g/mol
LogP3.31
Rot. Bonds9

About [5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate

[5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 102595912) has the molecular formula C24H20N4O8S and a molecular weight of 524.51 g/mol. Its IUPAC name is [5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate
PubChem CID102595912
Molecular FormulaC24H20N4O8S
Molecular Weight524.51 g/mol
Exact Mass524.10
IUPAC Name[5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCc1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C24H20N4O8S/c25-22(12-16-4-2-1-3-5-16)24(29)36-15-17-14-26(23-11-8-19(28(32)33)13-21(17)23)37(34,35)20-9-6-18(7-10-20)27(30)31/h1-11,13-14,22H,12,15,25H2/t22-/m0/s1
InChIKeyUUXIXFLNMAEYSB-QFIPXVFZSA-N
XLogP3.31
TPSA177.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

1-(4-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
CID 66852288
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
(1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate
CID 2727943
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 10387856
1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
CID 66852734
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
2-amino-3-[1-(benzenesulfonyl)indol-3-yl]propan-1-ol;hydrochloride
CID 170893359
naphthalen-1-ylmethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 141427624
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
(E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 22793921

Frequently Asked Questions

What is the IUPAC name of [5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate (CID 102595912) is [5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OCc1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of [5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is UUXIXFLNMAEYSB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20N4O8S/c25-22(12-16-4-2-1-3-5-16)24(29)36-15-17-14-26(23-11-8-19(28(32)33)13-21(17)23)37(34,35)20-9-6-18(7-10-20)27(30)31/h1-11,13-14,22H,12,15,25H2/t22-/m0/s1.
What are the key properties of [5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate?
[5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 524.51 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 102595912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).