N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide

C28H29Cl2N3O2 — CID 23544291

IUPACN-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide
SMILESO=C(NCCCCc1cc(Cl)cc(Cl)c1)c1ccccc1CNCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C28H29Cl2N3O2/c29-22-13-19(14-23(30)15-22)5-3-4-11-32-28(35)25-7-2-1-6-20(25)17-31-12-10-21-18-33-27-9-8-24(34)16-26(21)27/h1-2,6-9,13-16,18,31,33-34H,3-5,10-12,17H2,(H,32,35)
InChIKeyCFFBLSZVIMREDP-UHFFFAOYSA-N
MW510.47 g/mol
LogP6.27
Rot. Bonds11

About N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide

N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide (PubChem CID 23544291) has the molecular formula C28H29Cl2N3O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide
PubChem CID23544291
Molecular FormulaC28H29Cl2N3O2
Molecular Weight510.47 g/mol
Exact Mass509.16
IUPAC NameN-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide
SMILESO=C(NCCCCc1cc(Cl)cc(Cl)c1)c1ccccc1CNCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C28H29Cl2N3O2/c29-22-13-19(14-23(30)15-22)5-3-4-11-32-28(35)25-7-2-1-6-20(25)17-31-12-10-21-18-33-27-9-8-24(34)16-26(21)27/h1-2,6-9,13-16,18,31,33-34H,3-5,10-12,17H2,(H,32,35)
InChIKeyCFFBLSZVIMREDP-UHFFFAOYSA-N
XLogP6.27
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 56.27
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

2-[[2-(6-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[4-(4-methylphenyl)butyl]benzamide
CID 23544156
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-(5-phenylpentyl)benzamide
CID 23544132
2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]benzamide
CID 23544141
N-[3-(5-hydroxy-1H-indol-3-yl)propyl]benzamide
CID 18360710
[2-[2-(5-hydroxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 118723540
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-hydroxybenzamide
CID 155516405
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 118723541
2-(5-chloro-1H-indol-3-yl)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 113209520
2-[[2-(4-acetamidophenyl)ethylamino]methyl]-N-(4-phenylbutyl)benzamide
CID 23544107
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-5-chloro-2-hydroxybenzamide
CID 155518400
2-[(8-hydroxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-N-(4-phenylbutyl)benzamide
CID 23544256

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide?
The IUPAC name of N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide (CID 23544291) is N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide.
What is the SMILES notation for N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide?
The canonical SMILES for N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide is O=C(NCCCCc1cc(Cl)cc(Cl)c1)c1ccccc1CNCCc1c[nH]c2ccc(O)cc12.
What is the InChIKey of N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide?
The InChIKey is CFFBLSZVIMREDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2/c29-22-13-19(14-23(30)15-22)5-3-4-11-32-28(35)25-7-2-1-6-20(25)17-31-12-10-21-18-33-27-9-8-24(34)16-26(21)27/h1-2,6-9,13-16,18,31,33-34H,3-5,10-12,17H2,(H,32,35).
What are the key properties of N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide?
N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide has a molecular weight of 510.47 g/mol, XLogP of 6.27, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dichlorophenyl)butyl]-2-[[2-(5-hydroxy-1H-indol-3-yl)ethylamino]methyl]benzamide is sourced from PubChem (CID 23544291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).