(E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

C21H17ClN6O4 — CID 142749496

IUPAC(E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=Nc1c(O)n(Cc2cn(Cc3ccc(/C=C/C(=O)NO)cc3)nn2)c2c(Cl)cccc12
InChIInChI=1S/C21H17ClN6O4/c22-17-3-1-2-16-19(25-32)21(30)28(20(16)17)12-15-11-27(26-23-15)10-14-6-4-13(5-7-14)8-9-18(29)24-31/h1-9,11,30-31H,10,12H2,(H,24,29)/b9-8+
InChIKeyYNHSFPRSKHDFBW-CMDGGOBGSA-N
MW452.86 g/mol
LogP3.60
Rot. Bonds7

About (E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 142749496) has the molecular formula C21H17ClN6O4 and a molecular weight of 452.86 g/mol. Its IUPAC name is (E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID142749496
Molecular FormulaC21H17ClN6O4
Molecular Weight452.86 g/mol
Exact Mass452.10
IUPAC Name(E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=Nc1c(O)n(Cc2cn(Cc3ccc(/C=C/C(=O)NO)cc3)nn2)c2c(Cl)cccc12
InChIInChI=1S/C21H17ClN6O4/c22-17-3-1-2-16-19(25-32)21(30)28(20(16)17)12-15-11-27(26-23-15)10-14-6-4-13(5-7-14)8-9-18(29)24-31/h1-9,11,30-31H,10,12H2,(H,24,29)/b9-8+
InChIKeyYNHSFPRSKHDFBW-CMDGGOBGSA-N
XLogP3.60
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

4-[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]-N-hydroxybutanamide
CID 137306424
4-[[4-[(5-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]-N-hydroxybenzamide
CID 137224526
(E)-3-[4-[[4-[(7-chloro-3-methoxyimino-2-oxoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 142749489
3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 123453089
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
CID 102443145
N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3544064
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
(E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135526905
N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide
CID 175872723
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 26688838
(E)-3-(2-benzylindazol-5-yl)-N-hydroxyprop-2-enamide
CID 170647942

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 142749496) is (E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is O=Nc1c(O)n(Cc2cn(Cc3ccc(/C=C/C(=O)NO)cc3)nn2)c2c(Cl)cccc12.
What is the InChIKey of (E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is YNHSFPRSKHDFBW-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H17ClN6O4/c22-17-3-1-2-16-19(25-32)21(30)28(20(16)17)12-15-11-27(26-23-15)10-14-6-4-13(5-7-14)8-9-18(29)24-31/h1-9,11,30-31H,10,12H2,(H,24,29)/b9-8+.
What are the key properties of (E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 452.86 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[(7-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 142749496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).