(E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide

C21H24FN3O2 — CID 142124105

IUPAC(E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]c2ccccc2c1CCNCC1=C(F)C=C(/C=C/C(=O)NO)CC1
InChIInChI=1S/C21H24FN3O2/c1-14-17(18-4-2-3-5-20(18)24-14)10-11-23-13-16-8-6-15(12-19(16)22)7-9-21(26)25-27/h2-5,7,9,12,23-24,27H,6,8,10-11,13H2,1H3,(H,25,26)/b9-7+
InChIKeyFAPGPHFNLFZAIK-VQHVLOKHSA-N
MW369.44 g/mol
LogP3.61
Rot. Bonds7

About (E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide

(E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide (PubChem CID 142124105) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide
PubChem CID142124105
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name(E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]c2ccccc2c1CCNCC1=C(F)C=C(/C=C/C(=O)NO)CC1
InChIInChI=1S/C21H24FN3O2/c1-14-17(18-4-2-3-5-20(18)24-14)10-11-23-13-16-8-6-15(12-19(16)22)7-9-21(26)25-27/h2-5,7,9,12,23-24,27H,6,8,10-11,13H2,1H3,(H,25,26)/b9-7+
InChIKeyFAPGPHFNLFZAIK-VQHVLOKHSA-N
XLogP3.61
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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;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-[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)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide
CID 20579387
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
CID 155539715
(Z)-2-fluoro-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 53302619
ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate
CID 118219373
CID 87691051
CID 87691051
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
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (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) is (E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide is Cc1[nH]c2ccccc2c1CCNCC1=C(F)C=C(/C=C/C(=O)NO)CC1.
What is the InChIKey of (E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide?
The InChIKey is FAPGPHFNLFZAIK-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-14-17(18-4-2-3-5-20(18)24-14)10-11-23-13-16-8-6-15(12-19(16)22)7-9-21(26)25-27/h2-5,7,9,12,23-24,27H,6,8,10-11,13H2,1H3,(H,25,26)/b9-7+.
What are the key properties of (E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide?
(E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide has a molecular weight of 369.44 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 142124105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).