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

C21H22N4O4 — CID 20579387

IUPAC(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O4/c1-14-17(18-4-2-3-5-19(18)23-14)10-11-22-13-15-6-7-16(8-9-21(26)24-27)20(12-15)25(28)29/h2-9,12,22-23,27H,10-11,13H2,1H3,(H,24,26)/b9-8+
InChIKeyRNUYWZAXHVJLMR-CMDGGOBGSA-N
MW394.43 g/mol
LogP3.24
Rot. Bonds8

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

(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide (PubChem CID 20579387) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide
PubChem CID20579387
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O4/c1-14-17(18-4-2-3-5-19(18)23-14)10-11-22-13-15-6-7-16(8-9-21(26)24-27)20(12-15)25(28)29/h2-9,12,22-23,27H,10-11,13H2,1H3,(H,24,26)/b9-8+
InChIKeyRNUYWZAXHVJLMR-CMDGGOBGSA-N
XLogP3.24
TPSA120.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
(E)-N-hydroxy-3-[2-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 87306269
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate
CID 158441021
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
CID 155539715
(E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide
CID 142124105
(E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 176902737
methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid
CID 134521573
N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 123838502
(Z)-2-fluoro-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 53302619
CID 87691051
CID 87691051
(E)-3-[4-[[2-(2,3-dimethyl-1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane
CID 144858739

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide (CID 20579387) is (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide is Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide?
The InChIKey is RNUYWZAXHVJLMR-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14-17(18-4-2-3-5-19(18)23-14)10-11-22-13-15-6-7-16(8-9-21(26)24-27)20(12-15)25(28)29/h2-9,12,22-23,27H,10-11,13H2,1H3,(H,24,26)/b9-8+.
What are the key properties of (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide has a molecular weight of 394.43 g/mol, XLogP of 3.24, 8 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-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide is sourced from PubChem (CID 20579387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).