N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine

C25H24ClFN2 — CID 17158091

IUPACN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine
SMILESCc1c(CNCCc2ccc(F)cc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C25H24ClFN2/c1-18-23(16-28-15-14-19-10-12-21(27)13-11-19)22-7-3-5-9-25(22)29(18)17-20-6-2-4-8-24(20)26/h2-13,28H,14-17H2,1H3
InChIKeyIMJRLNDBDYQCIF-UHFFFAOYSA-N
MW406.93 g/mol
LogP6.12
Rot. Bonds7

About N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 17158091) has the molecular formula C25H24ClFN2 and a molecular weight of 406.93 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine
PubChem CID17158091
Molecular FormulaC25H24ClFN2
Molecular Weight406.93 g/mol
Exact Mass406.16
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine
SMILESCc1c(CNCCc2ccc(F)cc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C25H24ClFN2/c1-18-23(16-28-15-14-19-10-12-21(27)13-11-19)22-7-3-5-9-25(22)29(18)17-20-6-2-4-8-24(20)26/h2-13,28H,14-17H2,1H3
InChIKeyIMJRLNDBDYQCIF-UHFFFAOYSA-N
XLogP6.12
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.93
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine
CID 17158162
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine
CID 17157200
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 17210334
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-methylpropan-1-amine
CID 17157762
1-[(2-chlorophenyl)methyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207221
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17159795
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17157525
1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride
CID 17157830
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 17157939
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine
CID 17157794
(2R)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine
CID 41449135
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride
CID 17157793

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine (CID 17158091) is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine is Cc1c(CNCCc2ccc(F)cc2)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is IMJRLNDBDYQCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2/c1-18-23(16-28-15-14-19-10-12-21(27)13-11-19)22-7-3-5-9-25(22)29(18)17-20-6-2-4-8-24(20)26/h2-13,28H,14-17H2,1H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine?
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine has a molecular weight of 406.93 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 17158091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).