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

C27H27N3O2 — CID 118150418

IUPAC(E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide
SMILESO=C(/C=C(\Cc1ccccc1)c1ccc(CNCCc2ccc3[nH]ccc3c2)cc1)NO
InChIInChI=1S/C27H27N3O2/c31-27(30-32)18-25(17-20-4-2-1-3-5-20)23-9-6-22(7-10-23)19-28-14-12-21-8-11-26-24(16-21)13-15-29-26/h1-11,13,15-16,18,28-29,32H,12,14,17,19H2,(H,30,31)/b25-18+
InChIKeyAGUSKYQHCICWDL-XIEYBQDHSA-N
MW425.53 g/mol
LogP4.63
Rot. Bonds9

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

(E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide (PubChem CID 118150418) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide
PubChem CID118150418
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name(E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide
SMILESO=C(/C=C(\Cc1ccccc1)c1ccc(CNCCc2ccc3[nH]ccc3c2)cc1)NO
InChIInChI=1S/C27H27N3O2/c31-27(30-32)18-25(17-20-4-2-1-3-5-20)23-9-6-22(7-10-23)19-28-14-12-21-8-11-26-24(16-21)13-15-29-26/h1-11,13,15-16,18,28-29,32H,12,14,17,19H2,(H,30,31)/b25-18+
InChIKeyAGUSKYQHCICWDL-XIEYBQDHSA-N
XLogP4.63
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

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Related Compounds

(E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 74539649
methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate
CID 118070071
1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea
CID 59088051
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
1-(1H-indol-5-ylmethyl)-3-(3-phenylpropyl)urea
CID 118398454
(E)-3-[2-fluoro-4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;3-methylidene-1,2-dihydropyrrole
CID 144858703
1-(1H-indol-5-yl)-3-(2-phenylethyl)urea
CID 155412352
4-[(1H-indol-5-ylmethylamino)methyl]benzaldehyde
CID 178072305
(E)-N-hydroxy-3-[4-[[2-(1H-indol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 74539651
2-(1H-indol-5-yl)-N-methylethanamine
CID 82374641
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691
[6-[2-(benzylamino)ethyl]naphthalen-2-yl] acetate;hydrobromide
CID 70551589

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide (CID 118150418) is (E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide is O=C(/C=C(\Cc1ccccc1)c1ccc(CNCCc2ccc3[nH]ccc3c2)cc1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide?
The InChIKey is AGUSKYQHCICWDL-XIEYBQDHSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-27(30-32)18-25(17-20-4-2-1-3-5-20)23-9-6-22(7-10-23)19-28-14-12-21-8-11-26-24(16-21)13-15-29-26/h1-11,13,15-16,18,28-29,32H,12,14,17,19H2,(H,30,31)/b25-18+.
What are the key properties of (E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide?
(E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide has a molecular weight of 425.53 g/mol, XLogP of 4.63, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[2-(1H-indol-5-yl)ethylamino]methyl]phenyl]-4-phenylbut-2-enamide is sourced from PubChem (CID 118150418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).