4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C22H20F3N3 — CID 3500745

IUPAC4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc3ncccc23)[nH]c2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H20F3N3/c23-22(24,25)18-10-3-7-17-16(6-1-2-12-26)20(28-21(17)18)15-8-4-11-19-14(15)9-5-13-27-19/h3-5,7-11,13,28H,1-2,6,12,26H2
InChIKeyHRSMSWVDARWQBG-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.68
Rot. Bonds5

About 4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3500745) has the molecular formula C22H20F3N3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3500745
Molecular FormulaC22H20F3N3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccc3ncccc23)[nH]c2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H20F3N3/c23-22(24,25)18-10-3-7-17-16(6-1-2-12-26)20(28-21(17)18)15-8-4-11-19-14(15)9-5-13-27-19/h3-5,7-11,13,28H,1-2,6,12,26H2
InChIKeyHRSMSWVDARWQBG-UHFFFAOYSA-N
XLogP5.68
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-quinolin-5-yl-1H-indol-3-yl)butan-1-amine
CID 3891095
4-[2-(2-phenoxyphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4209699
4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3357448
4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3477532
4-[5-chloro-2-pyridin-2-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3981859
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3892985
4-[7-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3911726
4-[2-(2,3-dimethoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4214505
4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4012728
4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3502542
4-[2-(2,3-dichlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 5140210
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575

Frequently Asked Questions

What is the IUPAC name of 4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 3500745) is 4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cccc3ncccc23)[nH]c2c(C(F)(F)F)cccc12.
What is the InChIKey of 4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is HRSMSWVDARWQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3/c23-22(24,25)18-10-3-7-17-16(6-1-2-12-26)20(28-21(17)18)15-8-4-11-19-14(15)9-5-13-27-19/h3-5,7-11,13,28H,1-2,6,12,26H2.
What are the key properties of 4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 383.42 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3500745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).