N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine

C24H21Cl2FN2 — CID 17158162

IUPACN-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCc1c(CNCc2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H21Cl2FN2/c1-16-22(14-28-13-17-6-10-20(27)11-7-17)21-4-2-3-5-24(21)29(16)15-18-8-9-19(25)12-23(18)26/h2-12,28H,13-15H2,1H3
InChIKeyMKVRHOXQPRCPKI-UHFFFAOYSA-N
MW427.35 g/mol
LogP6.73
Rot. Bonds6

About N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine

N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 17158162) has the molecular formula C24H21Cl2FN2 and a molecular weight of 427.35 g/mol. Its IUPAC name is N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine
PubChem CID17158162
Molecular FormulaC24H21Cl2FN2
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC NameN-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCc1c(CNCc2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H21Cl2FN2/c1-16-22(14-28-13-17-6-10-20(27)11-7-17)21-4-2-3-5-24(21)29(16)15-18-8-9-19(25)12-23(18)26/h2-12,28H,13-15H2,1H3
InChIKeyMKVRHOXQPRCPKI-UHFFFAOYSA-N
XLogP6.73
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]pentan-1-amine
CID 17157655
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine
CID 17158091
2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17159682
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]hexan-1-amine
CID 17157689
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-methylbutan-2-amine
CID 17211023
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211445
1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride
CID 17157830
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 17158621
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(3-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208960
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17158659
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-methylpropan-1-amine
CID 17157762
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine
CID 17157200

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine (CID 17158162) is N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine is Cc1c(CNCc2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is MKVRHOXQPRCPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN2/c1-16-22(14-28-13-17-6-10-20(27)11-7-17)21-4-2-3-5-24(21)29(16)15-18-8-9-19(25)12-23(18)26/h2-12,28H,13-15H2,1H3.
What are the key properties of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine?
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 427.35 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 17158162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).