N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C31H30ClFN4 — CID 141327085

IUPACN-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1cc(/C=C/c2cn(Cc3ccccc3Cl)c3ccccc23)nc2ccc(F)cc12
InChIInChI=1S/C31H30ClFN4/c1-36(2)17-7-16-34-30-19-25(35-29-15-13-24(33)18-27(29)30)14-12-22-20-37(31-11-6-4-9-26(22)31)21-23-8-3-5-10-28(23)32/h3-6,8-15,18-20H,7,16-17,21H2,1-2H3,(H,34,35)/b14-12+
InChIKeyKREVDIVFETUIHB-WYMLVPIESA-N
MW513.06 g/mol
LogP7.56
Rot. Bonds9

About N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 141327085) has the molecular formula C31H30ClFN4 and a molecular weight of 513.06 g/mol. Its IUPAC name is N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID141327085
Molecular FormulaC31H30ClFN4
Molecular Weight513.06 g/mol
Exact Mass512.21
IUPAC NameN-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1cc(/C=C/c2cn(Cc3ccccc3Cl)c3ccccc23)nc2ccc(F)cc12
InChIInChI=1S/C31H30ClFN4/c1-36(2)17-7-16-34-30-19-25(35-29-15-13-24(33)18-27(29)30)14-12-22-20-37(31-11-6-4-9-26(22)31)21-23-8-3-5-10-28(23)32/h3-6,8-15,18-20H,7,16-17,21H2,1-2H3,(H,34,35)/b14-12+
InChIKeyKREVDIVFETUIHB-WYMLVPIESA-N
XLogP7.56
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]acridin-9-amine
CID 2946841
5-Chloro-1-(4-fluorophenyl)-3-(piperidin-4-yl)-1H-indole
CID 9862272
2-(5-fluoro-7-methyl-1H-indol-3-yl)quinoline
CID 118449872
6-[(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 11606144
7-chloro-N-(5-(pyrrolidin-1-yl)pentan-2-yl)quinolin-4-amine
CID 220624
4'-(1H-indol-3-yl)-1'-methyl-1',4'-dihydro-2,3'-biquinoline
CID 3392688
4-Quinolinamine, 7-chloro-N-[3-[[(1,1-dimethylethyl)amino]methyl]-4-fluorophenyl]-
CID 9820134
(2R)-4-{6-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}-1-(1H-indol-3-yl)butan-2-amine
CID 10237709
3-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole
CID 44413409
Lys01
CID 70673567
5-chloro-6-(5-fluoro-1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline
CID 11631784
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloro-quinolin-4-amine
CID 11995820

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 141327085) is N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1cc(/C=C/c2cn(Cc3ccccc3Cl)c3ccccc23)nc2ccc(F)cc12.
What is the InChIKey of N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is KREVDIVFETUIHB-WYMLVPIESA-N. The full InChI is InChI=1S/C31H30ClFN4/c1-36(2)17-7-16-34-30-19-25(35-29-15-13-24(33)18-27(29)30)14-12-22-20-37(31-11-6-4-9-26(22)31)21-23-8-3-5-10-28(23)32/h3-6,8-15,18-20H,7,16-17,21H2,1-2H3,(H,34,35)/b14-12+.
What are the key properties of N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 513.06 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-[1-[(2-chlorophenyl)methyl]indol-3-yl]ethenyl]-6-fluoroquinolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 141327085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).