N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide

C27H20BrF3N4O — CID 18729915

About N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 18729915) has the molecular formula C27H20BrF3N4O and a molecular weight of 553.38 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide
• PubChem CID: 18729915
• Molecular Formula: C27H20BrF3N4O
• Molecular Weight: 553.38 g/mol
• Exact Mass: 552.08
• IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide
• SMILES: NCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccc(C(F)(F)F)cc23)cc1
• InChI: InChI=1S/C27H20BrF3N4O/c28-18-6-8-23-20(10-18)22(14-33-23)25-11-21(19-9-17(27(29,30)31)5-7-24(19)35-25)26(36)34-13-16-3-1-15(12-32)2-4-16/h1-11,14,33H,12-13,32H2,(H,34,36)
• InChIKey: RJQJASHHRLGTIO-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 83.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.38
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide?

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide (CID 18729915) is N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide.

What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide?

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide is NCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccc(C(F)(F)F)cc23)cc1.

What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide?

The InChIKey is RJQJASHHRLGTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrF3N4O/c28-18-6-8-23-20(10-18)22(14-33-23)25-11-21(19-9-17(27(29,30)31)5-7-24(19)35-25)26(36)34-13-16-3-1-15(12-32)2-4-16/h1-11,14,33H,12-13,32H2,(H,34,36).

What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide?

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 553.38 g/mol, XLogP of 6.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 18729915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).