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

C37H32BrN5O — CID 18729899

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

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide (PubChem CID 18729899) has the molecular formula C37H32BrN5O and a molecular weight of 642.60 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide
• PubChem CID: 18729899
• Molecular Formula: C37H32BrN5O
• Molecular Weight: 642.60 g/mol
• Exact Mass: 641.18
• IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide
• SMILES: NCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccc(C#CCNCCc4ccccc4)cc23)cc1
• InChI: InChI=1S/C37H32BrN5O/c38-29-13-15-34-31(20-29)33(24-41-34)36-21-32(37(44)42-23-28-10-8-27(22-39)9-11-28)30-19-26(12-14-35(30)43-36)7-4-17-40-18-16-25-5-2-1-3-6-25/h1-3,5-6,8-15,19-21,24,40-41H,16-18,22-23,39H2,(H,42,44)
• InChIKey: ZSQMGXKTIXAHFX-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 95.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.60
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide (CID 18729899) is N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide.

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

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide is NCc1ccc(CNC(=O)c2cc(-c3c[nH]c4ccc(Br)cc34)nc3ccc(C#CCNCCc4ccccc4)cc23)cc1.

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

The InChIKey is ZSQMGXKTIXAHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BrN5O/c38-29-13-15-34-31(20-29)33(24-41-34)36-21-32(37(44)42-23-28-10-8-27(22-39)9-11-28)30-19-26(12-14-35(30)43-36)7-4-17-40-18-16-25-5-2-1-3-6-25/h1-3,5-6,8-15,19-21,24,40-41H,16-18,22-23,39H2,(H,42,44).

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

N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-6-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide has a molecular weight of 642.60 g/mol, XLogP of 6.72, 9 rotatable bonds, 4 hydrogen bond donors, and 4 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-[3-(2-phenylethylamino)prop-1-ynyl]quinoline-4-carboxamide is sourced from PubChem (CID 18729899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).