N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine

C22H26ClFN2O — CID 124869723

IUPACN-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCc1cn(Cc2ccc(F)cc2Cl)c2ccccc12
InChIInChI=1S/C22H26ClFN2O/c1-16(2)27-11-5-10-25-13-18-15-26(22-7-4-3-6-20(18)22)14-17-8-9-19(24)12-21(17)23/h3-4,6-9,12,15-16,25H,5,10-11,13-14H2,1-2H3
InChIKeyZMTXVRRCOCJDKT-UHFFFAOYSA-N
MW388.91 g/mol
LogP5.39
Rot. Bonds9

About N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine

N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 124869723) has the molecular formula C22H26ClFN2O and a molecular weight of 388.91 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID124869723
Molecular FormulaC22H26ClFN2O
Molecular Weight388.91 g/mol
Exact Mass388.17
IUPAC NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCc1cn(Cc2ccc(F)cc2Cl)c2ccccc12
InChIInChI=1S/C22H26ClFN2O/c1-16(2)27-11-5-10-25-13-18-15-26(22-7-4-3-6-20(18)22)14-17-8-9-19(24)12-21(17)23/h3-4,6-9,12,15-16,25H,5,10-11,13-14H2,1-2H3
InChIKeyZMTXVRRCOCJDKT-UHFFFAOYSA-N
XLogP5.39
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.91
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
CID 124824977
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3-methoxypropan-1-amine
CID 124788822
N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 124783349
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]heptan-1-amine;hydrochloride
CID 17157722
1-[2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylamino]ethylamino]propan-2-ol
CID 17159719
N-[(2,4-difluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726567
N'-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-N-ethylpropane-1,3-diamine
CID 17215780
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 17208320
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207496
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215302
N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 124805104
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]-3-methylbutan-1-amine
CID 124826333

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine (CID 124869723) is N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNCc1cn(Cc2ccc(F)cc2Cl)c2ccccc12.
What is the InChIKey of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is ZMTXVRRCOCJDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O/c1-16(2)27-11-5-10-25-13-18-15-26(22-7-4-3-6-20(18)22)14-17-8-9-19(24)12-21(17)23/h3-4,6-9,12,15-16,25H,5,10-11,13-14H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine?
N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 388.91 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 124869723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).