(E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C22H23N5O2 — CID 58614143

IUPAC(E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2NCCn1cc(-c2ccccc2)nn1)NO
InChIInChI=1S/C22H23N5O2/c28-22(25-29)11-7-16-6-9-19-18(14-16)8-10-20(19)23-12-13-27-15-21(24-26-27)17-4-2-1-3-5-17/h1-7,9,11,14-15,20,23,29H,8,10,12-13H2,(H,25,28)/b11-7+
InChIKeySAQSJMSBXSVZFN-YRNVUSSQSA-N
MW389.46 g/mol
LogP2.74
Rot. Bonds7

About (E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 58614143) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID58614143
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name(E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2NCCn1cc(-c2ccccc2)nn1)NO
InChIInChI=1S/C22H23N5O2/c28-22(25-29)11-7-16-6-9-19-18(14-16)8-10-20(19)23-12-13-27-15-21(24-26-27)17-4-2-1-3-5-17/h1-7,9,11,14-15,20,23,29H,8,10,12-13H2,(H,25,28)/b11-7+
InChIKeySAQSJMSBXSVZFN-YRNVUSSQSA-N
XLogP2.74
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 58614143) is (E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCC2NCCn1cc(-c2ccccc2)nn1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is SAQSJMSBXSVZFN-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H23N5O2/c28-22(25-29)11-7-16-6-9-19-18(14-16)8-10-20(19)23-12-13-27-15-21(24-26-27)17-4-2-1-3-5-17/h1-7,9,11,14-15,20,23,29H,8,10,12-13H2,(H,25,28)/b11-7+.
What are the key properties of (E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[2-(4-phenyltriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 58614143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).