N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine

C21H18Cl2N2O — CID 4723679

IUPACN-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESClc1cc(Cl)cc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1
InChIInChI=1S/C21H18Cl2N2O/c22-16-9-15(10-17(23)11-16)21-6-5-18(26-21)13-24-8-7-14-12-25-20-4-2-1-3-19(14)20/h1-6,9-12,24-25H,7-8,13H2
InChIKeyWOPKUDWAWHMAHU-UHFFFAOYSA-N
MW385.29 g/mol
LogP6.07
Rot. Bonds6

About N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine

N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 4723679) has the molecular formula C21H18Cl2N2O and a molecular weight of 385.29 g/mol. Its IUPAC name is N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID4723679
Molecular FormulaC21H18Cl2N2O
Molecular Weight385.29 g/mol
Exact Mass384.08
IUPAC NameN-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESClc1cc(Cl)cc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1
InChIInChI=1S/C21H18Cl2N2O/c22-16-9-15(10-17(23)11-16)21-6-5-18(26-21)13-24-8-7-14-12-25-20-4-2-1-3-19(14)20/h1-6,9-12,24-25H,7-8,13H2
InChIKeyWOPKUDWAWHMAHU-UHFFFAOYSA-N
XLogP6.07
TPSA40.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.29
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 4723679) is N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine is Clc1cc(Cl)cc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1.
What is the InChIKey of N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is WOPKUDWAWHMAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O/c22-16-9-15(10-17(23)11-16)21-6-5-18(26-21)13-24-8-7-14-12-25-20-4-2-1-3-19(14)20/h1-6,9-12,24-25H,7-8,13H2.
What are the key properties of N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 385.29 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 4723679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).