N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine

C24H22ClFN2O — CID 4720976

IUPACN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESFc1ccc(COc2ccc(Cl)cc2CNCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H22ClFN2O/c25-20-7-10-24(29-16-17-5-8-21(26)9-6-17)19(13-20)14-27-12-11-18-15-28-23-4-2-1-3-22(18)23/h1-10,13,15,27-28H,11-12,14,16H2
InChIKeyOSKLZNUXAVNDLP-UHFFFAOYSA-N
MW408.90 g/mol
LogP5.87
Rot. Bonds8

About N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine

N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 4720976) has the molecular formula C24H22ClFN2O and a molecular weight of 408.90 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID4720976
Molecular FormulaC24H22ClFN2O
Molecular Weight408.90 g/mol
Exact Mass408.14
IUPAC NameN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESFc1ccc(COc2ccc(Cl)cc2CNCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H22ClFN2O/c25-20-7-10-24(29-16-17-5-8-21(26)9-6-17)19(13-20)14-27-12-11-18-15-28-23-4-2-1-3-22(18)23/h1-10,13,15,27-28H,11-12,14,16H2
InChIKeyOSKLZNUXAVNDLP-UHFFFAOYSA-N
XLogP5.87
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.90
LogP ≤ 55.87
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-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 4720976) is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine is Fc1ccc(COc2ccc(Cl)cc2CNCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is OSKLZNUXAVNDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O/c25-20-7-10-24(29-16-17-5-8-21(26)9-6-17)19(13-20)14-27-12-11-18-15-28-23-4-2-1-3-22(18)23/h1-10,13,15,27-28H,11-12,14,16H2.
What are the key properties of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine?
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 408.90 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 4720976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).