(E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

C27H33N3O3 — CID 176902737

IUPAC(E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCc1cc(CNCCc2c(C)[nH]c3ccccc23)ccc1/C=C/C(=O)NOC1CCCCO1
InChIInChI=1S/C27H33N3O3/c1-19-17-21(18-28-15-14-23-20(2)29-25-8-4-3-7-24(23)25)10-11-22(19)12-13-26(31)30-33-27-9-5-6-16-32-27/h3-4,7-8,10-13,17,27-29H,5-6,9,14-16,18H2,1-2H3,(H,30,31)/b13-12+
InChIKeyHWZYIWAXCPCVBD-OUKQBFOZSA-N
MW447.58 g/mol
LogP4.70
Rot. Bonds9

About (E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 176902737) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID176902737
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCc1cc(CNCCc2c(C)[nH]c3ccccc23)ccc1/C=C/C(=O)NOC1CCCCO1
InChIInChI=1S/C27H33N3O3/c1-19-17-21(18-28-15-14-23-20(2)29-25-8-4-3-7-24(23)25)10-11-22(19)12-13-26(31)30-33-27-9-5-6-16-32-27/h3-4,7-8,10-13,17,27-29H,5-6,9,14-16,18H2,1-2H3,(H,30,31)/b13-12+
InChIKeyHWZYIWAXCPCVBD-OUKQBFOZSA-N
XLogP4.70
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Panobinostat
CID 6918837
(E)-3-{4-[3-(2-tert-Butyl-1H-indol-3-yl)piperidin-1-ylmethyl]-phenyl}-N-hydroxyacrylamide
CID 46197687
Acetaldehyde, 2-(((1,4-dimethyl-3-carbazolyl)methyl)amino)-, diethyl acetal
CID 73684
Bjb-432
CID 24888322
(E)-3-{4-[(R)-3-(2-tert-Butyl-1H-indol-3-yl)piperidin-1-ylmethyl]-3-fluorophenyl}-N-hydroxyacrylamide
CID 46197798
(E)-N-hydroxy-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrochloride
CID 137647813
(E)-N-hydroxy-3-[4-[(1H-indol-2-ylmethylamino)methyl]phenyl]prop-2-enamide
CID 10892598
(E)-N-hydroxy-3-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)phenyl]prop-2-enamide
CID 10948013
(E)-N-hydroxy-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enamide
CID 11004308
(E)-N-hydroxy-3-[4-[[2-(1H-indol-2-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 11759466
(E)-N-hydroxy-3-[4-[[2-(2-phenyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 20579392
(E)-3-[4-[[2-(2-tert-butyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579393

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 176902737) is (E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is Cc1cc(CNCCc2c(C)[nH]c3ccccc23)ccc1/C=C/C(=O)NOC1CCCCO1.
What is the InChIKey of (E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is HWZYIWAXCPCVBD-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19-17-21(18-28-15-14-23-20(2)29-25-8-4-3-7-24(23)25)10-11-22(19)12-13-26(31)30-33-27-9-5-6-16-32-27/h3-4,7-8,10-13,17,27-29H,5-6,9,14-16,18H2,1-2H3,(H,30,31)/b13-12+.
What are the key properties of (E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 447.58 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 176902737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).