(E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide

C21H21N3O2 — CID 24958816

IUPAC(E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CN(CCc1c[nH]c3ccccc13)C2)NO
InChIInChI=1S/C21H21N3O2/c25-21(23-26)8-6-15-5-7-17-13-24(14-18(17)11-15)10-9-16-12-22-20-4-2-1-3-19(16)20/h1-8,11-12,22,26H,9-10,13-14H2,(H,23,25)/b8-6+
InChIKeyPHMSOOBTXSCMBO-SOFGYWHQSA-N
MW347.42 g/mol
LogP3.24
Rot. Bonds5

About (E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide (PubChem CID 24958816) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide
PubChem CID24958816
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CN(CCc1c[nH]c3ccccc13)C2)NO
InChIInChI=1S/C21H21N3O2/c25-21(23-26)8-6-15-5-7-17-13-24(14-18(17)11-15)10-9-16-12-22-20-4-2-1-3-19(16)20/h1-8,11-12,22,26H,9-10,13-14H2,(H,23,25)/b8-6+
InChIKeyPHMSOOBTXSCMBO-SOFGYWHQSA-N
XLogP3.24
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide (CID 24958816) is (E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CN(CCc1c[nH]c3ccccc13)C2)NO.
What is the InChIKey of (E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The InChIKey is PHMSOOBTXSCMBO-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(23-26)8-6-15-5-7-17-13-24(14-18(17)11-15)10-9-16-12-22-20-4-2-1-3-19(16)20/h1-8,11-12,22,26H,9-10,13-14H2,(H,23,25)/b8-6+.
What are the key properties of (E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide is sourced from PubChem (CID 24958816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).