N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine

C22H27ClFN3 — CID 124824977

IUPACN-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1cn(Cc2ccc(F)cc2Cl)c2ccccc12
InChIInChI=1S/C22H27ClFN3/c1-3-26(4-2)12-11-25-14-18-16-27(22-8-6-5-7-20(18)22)15-17-9-10-19(24)13-21(17)23/h5-10,13,16,25H,3-4,11-12,14-15H2,1-2H3
InChIKeyNIFRFVZFNNMFSE-UHFFFAOYSA-N
MW387.93 g/mol
LogP4.91
Rot. Bonds9

About N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine

N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 124824977) has the molecular formula C22H27ClFN3 and a molecular weight of 387.93 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID124824977
Molecular FormulaC22H27ClFN3
Molecular Weight387.93 g/mol
Exact Mass387.19
IUPAC NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1cn(Cc2ccc(F)cc2Cl)c2ccccc12
InChIInChI=1S/C22H27ClFN3/c1-3-26(4-2)12-11-25-14-18-16-27(22-8-6-5-7-20(18)22)15-17-9-10-19(24)13-21(17)23/h5-10,13,16,25H,3-4,11-12,14-15H2,1-2H3
InChIKeyNIFRFVZFNNMFSE-UHFFFAOYSA-N
XLogP4.91
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 54.91
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-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580041
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215302
N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine
CID 124869723
N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 124783349
N',N'-diethyl-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]ethane-1,2-diamine
CID 124794918
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 124825576
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]heptan-1-amine;hydrochloride
CID 17157722
N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 124801601
N'-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-N-ethylpropane-1,3-diamine
CID 17215780
1-[2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylamino]ethylamino]propan-2-ol
CID 17159719
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 17208320
N-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 124805104

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine (CID 124824977) is N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCc1cn(Cc2ccc(F)cc2Cl)c2ccccc12.
What is the InChIKey of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is NIFRFVZFNNMFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3/c1-3-26(4-2)12-11-25-14-18-16-27(22-8-6-5-7-20(18)22)15-17-9-10-19(24)13-21(17)23/h5-10,13,16,25H,3-4,11-12,14-15H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine?
N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 387.93 g/mol, XLogP of 4.91, 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]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 124824977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).