(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide

C57H68N8O8 — CID 159237052

IUPAC(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide
SMILESCc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1.O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO.O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIInChI=1S/C22H25N3O3.C21H23N3O2.C14H20N2O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28;1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h1-10,15,23,26,28H,11-14,16H2,(H,24,27);2-11,22-23,26H,12-14H2,1H3,(H,24,25);3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/b10-9+;11-10+;
InChIKeyKTPNQAISWIXNQK-MESAQVLGSA-N
MW993.22 g/mol
LogP8.52
Rot. Bonds24

About (E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide

(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide (PubChem CID 159237052) has the molecular formula C57H68N8O8 and a molecular weight of 993.22 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide
PubChem CID159237052
Molecular FormulaC57H68N8O8
Molecular Weight993.22 g/mol
Exact Mass992.52
IUPAC Name(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide
SMILESCc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1.O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO.O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIInChI=1S/C22H25N3O3.C21H23N3O2.C14H20N2O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28;1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h1-10,15,23,26,28H,11-14,16H2,(H,24,27);2-11,22-23,26H,12-14H2,1H3,(H,24,25);3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/b10-9+;11-10+;
InChIKeyKTPNQAISWIXNQK-MESAQVLGSA-N
XLogP8.52
TPSA244.17 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.22
LogP ≤ 58.52
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide (CID 159237052) is (E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide is Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1.O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO.O=C(CCCCCCC(=O)Nc1ccccc1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide?
The InChIKey is KTPNQAISWIXNQK-MESAQVLGSA-N. The full InChI is InChI=1S/C22H25N3O3.C21H23N3O2.C14H20N2O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28;1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h1-10,15,23,26,28H,11-14,16H2,(H,24,27);2-11,22-23,26H,12-14H2,1H3,(H,24,25);3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/b10-9+;11-10+;.
What are the key properties of (E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide?
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide has a molecular weight of 993.22 g/mol, XLogP of 8.52, 24 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;N'-hydroxy-N-phenyloctanediamide is sourced from PubChem (CID 159237052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).