(E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide

C28H28N4O5 — CID 20579410

IUPAC(E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide
SMILESCc1ccc(COc2ccc3[nH]cc(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C28H28N4O5/c1-19-2-3-22(14-27(19)32(35)36)18-37-24-9-10-26-25(15-24)23(17-30-26)12-13-29-16-21-6-4-20(5-7-21)8-11-28(33)31-34/h2-11,14-15,17,29-30,34H,12-13,16,18H2,1H3,(H,31,33)/b11-8+
InChIKeyFECNPPNGSAEWIK-DHZHZOJOSA-N
MW500.56 g/mol
LogP4.81
Rot. Bonds11

About (E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide (PubChem CID 20579410) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide
PubChem CID20579410
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name(E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide
SMILESCc1ccc(COc2ccc3[nH]cc(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C28H28N4O5/c1-19-2-3-22(14-27(19)32(35)36)18-37-24-9-10-26-25(15-24)23(17-30-26)12-13-29-16-21-6-4-20(5-7-21)8-11-28(33)31-34/h2-11,14-15,17,29-30,34H,12-13,16,18H2,1H3,(H,31,33)/b11-8+
InChIKeyFECNPPNGSAEWIK-DHZHZOJOSA-N
XLogP4.81
TPSA129.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-hydroxy-4-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]but-3-en-2-one
CID 161162416
(E)-N-hydroxy-3-[4-[[2-[5-(3-methylbut-2-enoxy)-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide
CID 20579407
3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
1-[2-[[3-[2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]ethyl]-1H-indol-5-yl]oxy]ethyl]imidazolidin-2-one
CID 157485412
(E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 74539649
(E)-3-[4-[[2-(2,3-dimethyl-1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane
CID 144858739
(E)-3-(4-ethoxyphenyl)-N'-(4-methyl-3-nitrophenyl)sulfonylprop-2-enehydrazide
CID 9164878
2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid
CID 3545531
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17054413
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide
CID 20579387
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17054412

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide (CID 20579410) is (E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide is Cc1ccc(COc2ccc3[nH]cc(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3c2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide?
The InChIKey is FECNPPNGSAEWIK-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-19-2-3-22(14-27(19)32(35)36)18-37-24-9-10-26-25(15-24)23(17-30-26)12-13-29-16-21-6-4-20(5-7-21)8-11-28(33)31-34/h2-11,14-15,17,29-30,34H,12-13,16,18H2,1H3,(H,31,33)/b11-8+.
What are the key properties of (E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 500.56 g/mol, XLogP of 4.81, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[2-[5-[(4-methyl-3-nitrophenyl)methoxy]-1H-indol-3-yl]ethylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 20579410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).