(E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide

C22H25N3O4S — CID 118712706

IUPAC(E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCN(CCc1c(C)[nH]c2ccccc12)S(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C22H25N3O4S/c1-3-25(15-14-19-16(2)23-21-7-5-4-6-20(19)21)30(28,29)18-11-8-17(9-12-18)10-13-22(26)24-27/h4-13,23,27H,3,14-15H2,1-2H3,(H,24,26)/b13-10+
InChIKeyIXTOGGQOXUTXQZ-JLHYYAGUSA-N
MW427.53 g/mol
LogP3.25
Rot. Bonds8

About (E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 118712706) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID118712706
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCN(CCc1c(C)[nH]c2ccccc12)S(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C22H25N3O4S/c1-3-25(15-14-19-16(2)23-21-7-5-4-6-20(19)21)30(28,29)18-11-8-17(9-12-18)10-13-22(26)24-27/h4-13,23,27H,3,14-15H2,1-2H3,(H,24,26)/b13-10+
InChIKeyIXTOGGQOXUTXQZ-JLHYYAGUSA-N
XLogP3.25
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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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Related Compounds

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CID 6918837
N-(2-(3-Indolyl)ethyl)-P-toluenesulfonamide
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N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2475352
N-[2-(1H-Indol-3-yl)-ethyl]4-pentyl-benzenesulfonamide
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N-[2-(1H-indol-3-yl)ethyl]-4-(2-methylphenyl)benzene-1-sulfonamide
CID 24825381
N-[2-(1H-indol-3-yl)ethyl]-4-(3-methylphenyl)benzene-1-sulfonamide
CID 24825382
4-(4-ethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825383
4-(4-butylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825385
N-[3-(1H-indol-3-yl)propyl]-4-pentylbenzene-1-sulfonamide
CID 24825393
N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzene-1-sulfonamide
CID 24825394
4-pentyl-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825402
N-{2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825403

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide (CID 118712706) is (E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide is CCN(CCc1c(C)[nH]c2ccccc12)S(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is IXTOGGQOXUTXQZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-25(15-14-19-16(2)23-21-7-5-4-6-20(19)21)30(28,29)18-11-8-17(9-12-18)10-13-22(26)24-27/h4-13,23,27H,3,14-15H2,1-2H3,(H,24,26)/b13-10+.
What are the key properties of (E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 427.53 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[ethyl-[2-(2-methyl-1H-indol-3-yl)ethyl]sulfamoyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 118712706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).