(E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide

C23H25N3O2S — CID 118150420

IUPAC(E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCCc2ccc3c4c([nH]c3c2)CSCC4)cc1)NO
InChIInChI=1S/C23H25N3O2S/c27-23(26-28)8-6-16-1-3-18(4-2-16)14-24-11-9-17-5-7-19-20-10-12-29-15-22(20)25-21(19)13-17/h1-8,13,24-25,28H,9-12,14-15H2,(H,26,27)/b8-6+
InChIKeyIHZZCZVPYADVNE-SOFGYWHQSA-N
MW407.54 g/mol
LogP3.81
Rot. Bonds7

About (E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide (PubChem CID 118150420) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide
PubChem CID118150420
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CNCCc2ccc3c4c([nH]c3c2)CSCC4)cc1)NO
InChIInChI=1S/C23H25N3O2S/c27-23(26-28)8-6-16-1-3-18(4-2-16)14-24-11-9-17-5-7-19-20-10-12-29-15-22(20)25-21(19)13-17/h1-8,13,24-25,28H,9-12,14-15H2,(H,26,27)/b8-6+
InChIKeyIHZZCZVPYADVNE-SOFGYWHQSA-N
XLogP3.81
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.81
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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Related Compounds

(E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 118150388
(E)-3-[4-[[2-(2,3-dimethyl-1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane
CID 144858739
(E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 74539649
(E)-N-hydroxy-3-[4-[[2-(1H-pyrrolo[3,2-c]pyridin-4-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 74539142
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
(E)-3-[4-[[2-(9H-carbazol-1-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150430
(E)-3-[4-[[2-(1,2-dimethylindol-6-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 74538888
(E)-N-hydroxy-3-[4-[[2-(1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)ethylamino]methyl]phenyl]prop-2-enamide;4-methyl-2,3-dihydro-1H-pyrrole
CID 144858774
(E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene
CID 144858685
(E)-3-[4-[[2-(2,4-dihydro-1H-thieno[2,3-b]indol-8-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane;furan-2-amine
CID 144858694
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate
CID 158441021

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide (CID 118150420) is (E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(CNCCc2ccc3c4c([nH]c3c2)CSCC4)cc1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The InChIKey is IHZZCZVPYADVNE-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-23(26-28)8-6-16-1-3-18(4-2-16)14-24-11-9-17-5-7-19-20-10-12-29-15-22(20)25-21(19)13-17/h1-8,13,24-25,28H,9-12,14-15H2,(H,26,27)/b8-6+.
What are the key properties of (E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[2-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 407.54 g/mol, XLogP of 3.81, 7 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-(1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118150420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).