(E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

C24H23N3O2S — CID 20579375

IUPAC(E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCCc2c(-c3cccs3)[nH]c3ccccc23)cc1)NO
InChIInChI=1S/C24H23N3O2S/c28-23(27-29)12-11-17-7-9-18(10-8-17)16-25-14-13-20-19-4-1-2-5-21(19)26-24(20)22-6-3-15-30-22/h1-12,15,25-26,29H,13-14,16H2,(H,27,28)/b12-11+
InChIKeyVUJJQKQOQDBDEW-VAWYXSNFSA-N
MW417.53 g/mol
LogP4.75
Rot. Bonds8

About (E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide (PubChem CID 20579375) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
PubChem CID20579375
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name(E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCCc2c(-c3cccs3)[nH]c3ccccc23)cc1)NO
InChIInChI=1S/C24H23N3O2S/c28-23(27-29)12-11-17-7-9-18(10-8-17)16-25-14-13-20-19-4-1-2-5-21(19)26-24(20)22-6-3-15-30-22/h1-12,15,25-26,29H,13-14,16H2,(H,27,28)/b12-11+
InChIKeyVUJJQKQOQDBDEW-VAWYXSNFSA-N
XLogP4.75
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide (CID 20579375) is (E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(CNCCc2c(-c3cccs3)[nH]c3ccccc23)cc1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The InChIKey is VUJJQKQOQDBDEW-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H23N3O2S/c28-23(27-29)12-11-17-7-9-18(10-8-17)16-25-14-13-20-19-4-1-2-5-21(19)26-24(20)22-6-3-15-30-22/h1-12,15,25-26,29H,13-14,16H2,(H,27,28)/b12-11+.
What are the key properties of (E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 417.53 g/mol, XLogP of 4.75, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[2-(2-thiophen-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 20579375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).