4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C25H23F6N3O — CID 3899976

IUPAC4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CCCCN)c2cccnc12
InChIInChI=1S/C25H23F6N3O/c1-2-35-20-9-8-16(15-7-5-11-33-23(15)20)22-17(6-3-4-10-32)21-18(25(29,30)31)12-14(24(26,27)28)13-19(21)34-22/h5,7-9,11-13,34H,2-4,6,10,32H2,1H3
InChIKeyMGYJUWLDXZHJKR-UHFFFAOYSA-N
MW495.47 g/mol
LogP7.10
Rot. Bonds7

About 4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3899976) has the molecular formula C25H23F6N3O and a molecular weight of 495.47 g/mol. Its IUPAC name is 4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3899976
Molecular FormulaC25H23F6N3O
Molecular Weight495.47 g/mol
Exact Mass495.17
IUPAC Name4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESCCOc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CCCCN)c2cccnc12
InChIInChI=1S/C25H23F6N3O/c1-2-35-20-9-8-16(15-7-5-11-33-23(15)20)22-17(6-3-4-10-32)21-18(25(29,30)31)12-14(24(26,27)28)13-19(21)34-22/h5,7-9,11-13,34H,2-4,6,10,32H2,1H3
InChIKeyMGYJUWLDXZHJKR-UHFFFAOYSA-N
XLogP7.10
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 57.10
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 3899976) is 4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is CCOc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CCCCN)c2cccnc12.
What is the InChIKey of 4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is MGYJUWLDXZHJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N3O/c1-2-35-20-9-8-16(15-7-5-11-33-23(15)20)22-17(6-3-4-10-32)21-18(25(29,30)31)12-14(24(26,27)28)13-19(21)34-22/h5,7-9,11-13,34H,2-4,6,10,32H2,1H3.
What are the key properties of 4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 495.47 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3899976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).