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

C21H19ClN2O — CID 4725280

IUPACN-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESClc1cccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1
InChIInChI=1S/C21H19ClN2O/c22-17-5-3-4-15(12-17)21-9-8-18(25-21)14-23-11-10-16-13-24-20-7-2-1-6-19(16)20/h1-9,12-13,23-24H,10-11,14H2
InChIKeyQZRKOKUFKZSGPJ-UHFFFAOYSA-N
MW350.85 g/mol
LogP5.41
Rot. Bonds6

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

N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 4725280) has the molecular formula C21H19ClN2O and a molecular weight of 350.85 g/mol. Its IUPAC name is N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID4725280
Molecular FormulaC21H19ClN2O
Molecular Weight350.85 g/mol
Exact Mass350.12
IUPAC NameN-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESClc1cccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1
InChIInChI=1S/C21H19ClN2O/c22-17-5-3-4-15(12-17)21-9-8-18(25-21)14-23-11-10-16-13-24-20-7-2-1-6-19(16)20/h1-9,12-13,23-24H,10-11,14H2
InChIKeyQZRKOKUFKZSGPJ-UHFFFAOYSA-N
XLogP5.41
TPSA40.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.85
LogP ≤ 55.41
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-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 4725280) is N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine is Clc1cccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1.
What is the InChIKey of N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is QZRKOKUFKZSGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O/c22-17-5-3-4-15(12-17)21-9-8-18(25-21)14-23-11-10-16-13-24-20-7-2-1-6-19(16)20/h1-9,12-13,23-24H,10-11,14H2.
What are the key properties of N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 350.85 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 4725280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).