(E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide

C24H26N4O3 — CID 50991970

IUPAC(E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1C1C/C(=N/O)CN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIInChI=1S/C24H26N4O3/c1-16-24(21-4-2-3-5-22(21)25-16)19-12-20(26-30)15-28(14-19)13-18-8-6-17(7-9-18)10-11-23(29)27-31/h2-11,19,25,30-31H,12-15H2,1H3,(H,27,29)/b11-10+,26-20-
InChIKeyFFMDAFHSYUXIIJ-MLKLCLBBSA-N
MW418.50 g/mol
LogP3.81
Rot. Bonds5

About (E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 50991970) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID50991970
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1C1C/C(=N/O)CN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIInChI=1S/C24H26N4O3/c1-16-24(21-4-2-3-5-22(21)25-16)19-12-20(26-30)15-28(14-19)13-18-8-6-17(7-9-18)10-11-23(29)27-31/h2-11,19,25,30-31H,12-15H2,1H3,(H,27,29)/b11-10+,26-20-
InChIKeyFFMDAFHSYUXIIJ-MLKLCLBBSA-N
XLogP3.81
TPSA100.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide (CID 50991970) is (E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide is Cc1[nH]c2ccccc2c1C1C/C(=N/O)CN(Cc2ccc(/C=C/C(=O)NO)cc2)C1.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is FFMDAFHSYUXIIJ-MLKLCLBBSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16-24(21-4-2-3-5-22(21)25-16)19-12-20(26-30)15-28(14-19)13-18-8-6-17(7-9-18)10-11-23(29)27-31/h2-11,19,25,30-31H,12-15H2,1H3,(H,27,29)/b11-10+,26-20-.
What are the key properties of (E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 418.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[(3Z)-3-hydroxyimino-5-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 50991970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).