2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide

C27H28N4O2 — CID 23544141

IUPAC2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1cccnc1)c1ccccc1CNCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C27H28N4O2/c32-23-10-11-26-25(16-23)22(19-31-26)12-15-29-18-21-8-1-2-9-24(21)27(33)30-14-4-3-6-20-7-5-13-28-17-20/h1-3,5-11,13,16-17,19,29,31-32H,4,12,14-15,18H2,(H,30,33)/b6-3+
InChIKeyWHJVOXNOTHYCBJ-ZZXKWVIFSA-N
MW440.55 g/mol
LogP4.43
Rot. Bonds10

About 2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide

2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide (PubChem CID 23544141) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide.

Molecular Properties

Compound Name2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide
PubChem CID23544141
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1cccnc1)c1ccccc1CNCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C27H28N4O2/c32-23-10-11-26-25(16-23)22(19-31-26)12-15-29-18-21-8-1-2-9-24(21)27(33)30-14-4-3-6-20-7-5-13-28-17-20/h1-3,5-11,13,16-17,19,29,31-32H,4,12,14-15,18H2,(H,30,33)/b6-3+
InChIKeyWHJVOXNOTHYCBJ-ZZXKWVIFSA-N
XLogP4.43
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide
CID 23544291
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-(4-phenylbut-3-enyl)benzamide
CID 74061424
2-fluoro-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]pyridine-3-carboxamide
CID 168786739
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(pyridin-3-ylcarbamoylamino)benzamide
CID 154724354
2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide
CID 23544156
[2-[2-(5-hydroxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 118723540
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyridine-3-carboxamide
CID 110731484
N-[3-(5-hydroxy-1H-indol-3-yl)propyl]benzamide
CID 18360710
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 118723541
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-hydroxybenzamide
CID 155516405
(E)-N-[2-(2,4-dihydroxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 20701349
2-amino-N-[2-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 3344323

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide?
The IUPAC name of 2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide (CID 23544141) is 2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide.
What is the SMILES notation for 2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide?
The canonical SMILES for 2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide is O=C(NCC/C=C/c1cccnc1)c1ccccc1CNCCc1c[nH]c2ccc(O)cc12.
What is the InChIKey of 2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide?
The InChIKey is WHJVOXNOTHYCBJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C27H28N4O2/c32-23-10-11-26-25(16-23)22(19-31-26)12-15-29-18-21-8-1-2-9-24(21)27(33)30-14-4-3-6-20-7-5-13-28-17-20/h1-3,5-11,13,16-17,19,29,31-32H,4,12,14-15,18H2,(H,30,33)/b6-3+.
What are the key properties of 2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide?
2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide has a molecular weight of 440.55 g/mol, XLogP of 4.43, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide is sourced from PubChem (CID 23544141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).