(E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide

C21H22N4O2 — CID 24959171

IUPAC(E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESCc1[nH]c2ncccc2c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIInChI=1S/C21H22N4O2/c1-14-18(19-3-2-9-22-21(19)23-14)8-10-25-12-16-6-4-15(11-17(16)13-25)5-7-20(26)24-27/h2-7,9,11,27H,8,10,12-13H2,1H3,(H,22,23)(H,24,26)/b7-5+
InChIKeyJFMWINYUBPULPW-FNORWQNLSA-N
MW362.43 g/mol
LogP2.95
Rot. Bonds5

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

(E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide (PubChem CID 24959171) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide
PubChem CID24959171
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILESCc1[nH]c2ncccc2c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIInChI=1S/C21H22N4O2/c1-14-18(19-3-2-9-22-21(19)23-14)8-10-25-12-16-6-4-15(11-17(16)13-25)5-7-20(26)24-27/h2-7,9,11,27H,8,10,12-13H2,1H3,(H,22,23)(H,24,26)/b7-5+
InChIKeyJFMWINYUBPULPW-FNORWQNLSA-N
XLogP2.95
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide (CID 24959171) is (E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide is Cc1[nH]c2ncccc2c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1.
What is the InChIKey of (E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The InChIKey is JFMWINYUBPULPW-FNORWQNLSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-18(19-3-2-9-22-21(19)23-14)8-10-25-12-16-6-4-15(11-17(16)13-25)5-7-20(26)24-27/h2-7,9,11,27H,8,10,12-13H2,1H3,(H,22,23)(H,24,26)/b7-5+.
What are the key properties of (E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3-dihydroisoindol-5-yl]prop-2-enamide is sourced from PubChem (CID 24959171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).