4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine

C23H22F3N3O2 — CID 4543736

IUPAC4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(OC(F)(F)F)cc3c2CCCCN)nc2ccccc12
InChIInChI=1S/C23H22F3N3O2/c1-30-21-13-20(28-18-8-3-2-7-16(18)21)22-15(6-4-5-11-27)17-12-14(31-23(24,25)26)9-10-19(17)29-22/h2-3,7-10,12-13,29H,4-6,11,27H2,1H3
InChIKeyZJFCILSPVRHDBA-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.57
Rot. Bonds7

About 4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine

4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine (PubChem CID 4543736) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
PubChem CID4543736
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
SMILESCOc1cc(-c2[nH]c3ccc(OC(F)(F)F)cc3c2CCCCN)nc2ccccc12
InChIInChI=1S/C23H22F3N3O2/c1-30-21-13-20(28-18-8-3-2-7-16(18)21)22-15(6-4-5-11-27)17-12-14(31-23(24,25)26)9-10-19(17)29-22/h2-3,7-10,12-13,29H,4-6,11,27H2,1H3
InChIKeyZJFCILSPVRHDBA-UHFFFAOYSA-N
XLogP5.57
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-methoxyquinolin-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 4520572
4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 3472780
4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 4309280
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
4-[2-(5-methyl-2-pyridinyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 4310316
4-[2-(2-methylquinolin-5-yl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3934944
4-[5-tert-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3307604
4-[2-(2-ethoxyphenyl)-5-methoxy-1H-indol-3-yl]butan-1-amine
CID 4237687
3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 3934943
4-[5-tert-butyl-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5131394
4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine
CID 3984234
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine (CID 4543736) is 4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine is COc1cc(-c2[nH]c3ccc(OC(F)(F)F)cc3c2CCCCN)nc2ccccc12.
What is the InChIKey of 4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
The InChIKey is ZJFCILSPVRHDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-30-21-13-20(28-18-8-3-2-7-16(18)21)22-15(6-4-5-11-27)17-12-14(31-23(24,25)26)9-10-19(17)29-22/h2-3,7-10,12-13,29H,4-6,11,27H2,1H3.
What are the key properties of 4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine?
4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine has a molecular weight of 429.44 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyquinolin-2-yl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4543736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).