(E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide

C22H24N2O4S — CID 156542412

IUPAC(E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)Cc1ccc2ccn(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2c1
InChIInChI=1S/C22H24N2O4S/c1-22(2,3)15-17-7-9-18-11-12-24(20(18)14-17)29(27,28)19-6-4-5-16(13-19)8-10-21(25)23-26/h4-14,26H,15H2,1-3H3,(H,23,25)/b10-8+
InChIKeyBXNFTVRLWJMOLG-CSKARUKUSA-N
MW412.51 g/mol
LogP3.99
Rot. Bonds5

About (E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide (PubChem CID 156542412) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
PubChem CID156542412
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)Cc1ccc2ccn(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2c1
InChIInChI=1S/C22H24N2O4S/c1-22(2,3)15-17-7-9-18-11-12-24(20(18)14-17)29(27,28)19-6-4-5-16(13-19)8-10-21(25)23-26/h4-14,26H,15H2,1-3H3,(H,23,25)/b10-8+
InChIKeyBXNFTVRLWJMOLG-CSKARUKUSA-N
XLogP3.99
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide (CID 156542412) is (E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide is CC(C)(C)Cc1ccc2ccn(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2c1.
What is the InChIKey of (E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide?
The InChIKey is BXNFTVRLWJMOLG-CSKARUKUSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-22(2,3)15-17-7-9-18-11-12-24(20(18)14-17)29(27,28)19-6-4-5-16(13-19)8-10-21(25)23-26/h4-14,26H,15H2,1-3H3,(H,23,25)/b10-8+.
What are the key properties of (E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide has a molecular weight of 412.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(2,2-dimethylpropyl)indol-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 156542412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).