N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide

C27H25BrClN5OS — CID 18729770

About N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide

N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide (PubChem CID 18729770) has the molecular formula C27H25BrClN5OS and a molecular weight of 582.96 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide
• PubChem CID: 18729770
• Molecular Formula: C27H25BrClN5OS
• Molecular Weight: 582.96 g/mol
• Exact Mass: 581.07
• IUPAC Name: N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide
• SMILES: NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)c(C#CCN3CCSCC3)cc12
• InChI: InChI=1S/C27H25BrClN5OS/c28-18-3-4-24-20(13-18)22(16-32-24)25-14-21(27(35)31-6-5-30)19-12-17(23(29)15-26(19)33-25)2-1-7-34-8-10-36-11-9-34/h3-4,12-16,32H,5-11,30H2,(H,31,35)
• InChIKey: DRVFRVQGLZTSQV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 87.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.96
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide (CID 18729770) is N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide is NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)c(C#CCN3CCSCC3)cc12.

What is the InChIKey of N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide?

The InChIKey is DRVFRVQGLZTSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN5OS/c28-18-3-4-24-20(13-18)22(16-32-24)25-14-21(27(35)31-6-5-30)19-12-17(23(29)15-26(19)33-25)2-1-7-34-8-10-36-11-9-34/h3-4,12-16,32H,5-11,30H2,(H,31,35).

What are the key properties of N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide?

N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide has a molecular weight of 582.96 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-(3-thiomorpholin-4-ylprop-1-ynyl)quinoline-4-carboxamide is sourced from PubChem (CID 18729770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).