4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C24H24F3N3O — CID 4310170

IUPAC4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3ccc(C(F)(F)F)cc3c2CCCCN)c2ccc(C)nc12
InChIInChI=1S/C24H24F3N3O/c1-14-6-8-18-17(9-11-21(31-2)23(18)29-14)22-16(5-3-4-12-28)19-13-15(24(25,26)27)7-10-20(19)30-22/h6-11,13,30H,3-5,12,28H2,1-2H3
InChIKeyMHJUQDKRNKVFBO-UHFFFAOYSA-N
MW427.47 g/mol
LogP6.00
Rot. Bonds6

About 4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4310170) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4310170
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3ccc(C(F)(F)F)cc3c2CCCCN)c2ccc(C)nc12
InChIInChI=1S/C24H24F3N3O/c1-14-6-8-18-17(9-11-21(31-2)23(18)29-14)22-16(5-3-4-12-28)19-13-15(24(25,26)27)7-10-20(19)30-22/h6-11,13,30H,3-5,12,28H2,1-2H3
InChIKeyMHJUQDKRNKVFBO-UHFFFAOYSA-N
XLogP6.00
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-phenyl-1H-indol-3-yl]butan-1-amine
CID 4281655
4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4649647
4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3449865
3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile
CID 4013028
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3307604
4-[5-butan-2-yl-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3357825
4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 5183043
4-[5-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3978108
4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4299973
4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5131394
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 4310170) is 4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is COc1ccc(-c2[nH]c3ccc(C(F)(F)F)cc3c2CCCCN)c2ccc(C)nc12.
What is the InChIKey of 4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is MHJUQDKRNKVFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-14-6-8-18-17(9-11-21(31-2)23(18)29-14)22-16(5-3-4-12-28)19-13-15(24(25,26)27)7-10-20(19)30-22/h6-11,13,30H,3-5,12,28H2,1-2H3.
What are the key properties of 4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 427.47 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4310170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).