2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide

C25H21N5O6S — CID 3992007

IUPAC2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide
SMILESCC(C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H21N5O6S/c1-15(24(31)27-28-37(35,36)17-12-10-16(11-13-17)30(33)34)29-23(19-7-2-3-8-20(19)25(29)32)21-14-26-22-9-5-4-6-18(21)22/h2-15,23,26,28H,1H3,(H,27,31)
InChIKeyREULHUZKXNTUPV-UHFFFAOYSA-N
MW519.54 g/mol
LogP3.02
Rot. Bonds7

About 2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide

2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide (PubChem CID 3992007) has the molecular formula C25H21N5O6S and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide.

Molecular Properties

Compound Name2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide
PubChem CID3992007
Molecular FormulaC25H21N5O6S
Molecular Weight519.54 g/mol
Exact Mass519.12
IUPAC Name2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide
SMILESCC(C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H21N5O6S/c1-15(24(31)27-28-37(35,36)17-12-10-16(11-13-17)30(33)34)29-23(19-7-2-3-8-20(19)25(29)32)21-14-26-22-9-5-4-6-18(21)22/h2-15,23,26,28H,1H3,(H,27,31)
InChIKeyREULHUZKXNTUPV-UHFFFAOYSA-N
XLogP3.02
TPSA154.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4575435
(2R)-2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-methoxyethyl)propanamide
CID 41168499
(2R)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575753
(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575761
(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 7341830
5-chloro-N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-1H-indole-2-carbohydrazide
CID 5145417
(3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031631
(3R)-3-(1H-indol-3-yl)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 41031632
N'-[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-3-methylpentanoyl]-3-methyl-4-nitrobenzohydrazide
CID 3991932
N-(2-amino-2-oxoethyl)-2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide
CID 4034929
2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 4567476
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7343328

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide?
The IUPAC name of 2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide (CID 3992007) is 2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide.
What is the SMILES notation for 2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide?
The canonical SMILES for 2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide is CC(C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1c1c[nH]c2ccccc12.
What is the InChIKey of 2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide?
The InChIKey is REULHUZKXNTUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O6S/c1-15(24(31)27-28-37(35,36)17-12-10-16(11-13-17)30(33)34)29-23(19-7-2-3-8-20(19)25(29)32)21-14-26-22-9-5-4-6-18(21)22/h2-15,23,26,28H,1H3,(H,27,31).
What are the key properties of 2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide?
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide has a molecular weight of 519.54 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N'-(4-nitrophenyl)sulfonylpropanehydrazide is sourced from PubChem (CID 3992007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).