(E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C28H28N6O2 — CID 20579462

IUPAC(E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CN(CCn2ccc3cccnc32)CCn2ccc3cccnc32)cc1)NO
InChIInChI=1S/C28H28N6O2/c35-26(31-36)10-9-22-5-7-23(8-6-22)21-32(17-19-33-15-11-24-3-1-13-29-27(24)33)18-20-34-16-12-25-4-2-14-30-28(25)34/h1-16,36H,17-21H2,(H,31,35)/b10-9+
InChIKeyPGGZNSLHNUYOKJ-MDZDMXLPSA-N
MW480.57 g/mol
LogP4.11
Rot. Bonds10

About (E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 20579462) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is (E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID20579462
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name(E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CN(CCn2ccc3cccnc32)CCn2ccc3cccnc32)cc1)NO
InChIInChI=1S/C28H28N6O2/c35-26(31-36)10-9-22-5-7-23(8-6-22)21-32(17-19-33-15-11-24-3-1-13-29-27(24)33)18-20-34-16-12-25-4-2-14-30-28(25)34/h1-16,36H,17-21H2,(H,31,35)/b10-9+
InChIKeyPGGZNSLHNUYOKJ-MDZDMXLPSA-N
XLogP4.11
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze (E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

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Related Compounds

(E)-N-hydroxy-3-(4-pyrrolo[2,3-b]pyridin-1-ylsulfonylphenyl)prop-2-enamide
CID 90676510
N-hydroxy-4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)benzamide
CID 118437647
(E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 143867987
N-hydroxy-3-quinolin-6-ylprop-2-enamide
CID 85112903
(E)-N-hydroxy-3-[4-[[methyl(propyl)amino]methyl]phenyl]prop-2-enamide
CID 20579481
(E)-3-[4-[[ethyl(3-phenylpropyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579472
(E)-3-[4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 143868026
1-pent-4-enylpyrrolo[2,3-b]pyridine
CID 175838520
(E)-N-hydroxy-3-[1-[2-indol-1-ylethyl-[[4-(2-methoxyethoxy)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58613911
2-(3-methylphenyl)-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)acetamide
CID 90556327
4-pyrrolo[2,3-b]pyridin-1-ylbutan-1-amine
CID 71778142
1-[(E)-3-phenylprop-2-enyl]pyrrolo[2,3-b]pyridine
CID 135062929

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 20579462) is (E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(CN(CCn2ccc3cccnc32)CCn2ccc3cccnc32)cc1)NO.
What is the InChIKey of (E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is PGGZNSLHNUYOKJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H28N6O2/c35-26(31-36)10-9-22-5-7-23(8-6-22)21-32(17-19-33-15-11-24-3-1-13-29-27(24)33)18-20-34-16-12-25-4-2-14-30-28(25)34/h1-16,36H,17-21H2,(H,31,35)/b10-9+.
What are the key properties of (E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 480.57 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 20579462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).