2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide

C29H33N3O2 — CID 23544156

IUPAC2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide
SMILESCc1ccc(CCCCNC(=O)c2ccccc2CNCCc2c[nH]c3cc(O)ccc23)cc1
InChIInChI=1S/C29H33N3O2/c1-21-9-11-22(12-10-21)6-4-5-16-31-29(34)27-8-3-2-7-23(27)19-30-17-15-24-20-32-28-18-25(33)13-14-26(24)28/h2-3,7-14,18,20,30,32-33H,4-6,15-17,19H2,1H3,(H,31,34)
InChIKeyVNJFEEJOLLUKAE-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.27
Rot. Bonds11

About 2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide

2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide (PubChem CID 23544156) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide.

Molecular Properties

Compound Name2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide
PubChem CID23544156
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide
SMILESCc1ccc(CCCCNC(=O)c2ccccc2CNCCc2c[nH]c3cc(O)ccc23)cc1
InChIInChI=1S/C29H33N3O2/c1-21-9-11-22(12-10-21)6-4-5-16-31-29(34)27-8-3-2-7-23(27)19-30-17-15-24-20-32-28-18-25(33)13-14-26(24)28/h2-3,7-14,18,20,30,32-33H,4-6,15-17,19H2,1H3,(H,31,34)
InChIKeyVNJFEEJOLLUKAE-UHFFFAOYSA-N
XLogP5.27
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(5-phenylpentyl)benzamide
CID 23544132
2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide
CID 23544116
2-[[2-(3-methoxy-4-methylphenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide
CID 22018525
2-[[2-(4-acetamidophenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide
CID 23544107
2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide
CID 23544141
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 16574540
2-(4-butylanilino)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 164621073
N-[2-(6-hydroxy-1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 84581868
N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-5-methylbenzamide
CID 17433152
[2-[2-(5-hydroxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 118723540
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-(4-phenylbut-3-enyl)benzamide
CID 74061424

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide?
The IUPAC name of 2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide (CID 23544156) is 2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide.
What is the SMILES notation for 2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide?
The canonical SMILES for 2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide is Cc1ccc(CCCCNC(=O)c2ccccc2CNCCc2c[nH]c3cc(O)ccc23)cc1.
What is the InChIKey of 2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide?
The InChIKey is VNJFEEJOLLUKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-21-9-11-22(12-10-21)6-4-5-16-31-29(34)27-8-3-2-7-23(27)19-30-17-15-24-20-32-28-18-25(33)13-14-26(24)28/h2-3,7-14,18,20,30,32-33H,4-6,15-17,19H2,1H3,(H,31,34).
What are the key properties of 2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide?
2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide has a molecular weight of 455.60 g/mol, XLogP of 5.27, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide is sourced from PubChem (CID 23544156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).