N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide

C28H25BrClN5O — CID 18729768

About N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide

N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide (PubChem CID 18729768) has the molecular formula C28H25BrClN5O and a molecular weight of 562.90 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide
• PubChem CID: 18729768
• Molecular Formula: C28H25BrClN5O
• Molecular Weight: 562.90 g/mol
• Exact Mass: 561.09
• IUPAC Name: N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide
• SMILES: NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)c(C#CCN3CC=CCC3)cc12
• InChI: InChI=1S/C28H25BrClN5O/c29-19-6-7-25-21(14-19)23(17-33-25)26-15-22(28(36)32-9-8-31)20-13-18(24(30)16-27(20)34-26)5-4-12-35-10-2-1-3-11-35/h1-2,6-7,13-17,33H,3,8-12,31H2,(H,32,36)
• InChIKey: VSVQSZLQIWMVNH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 87.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.90
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide (CID 18729768) is N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-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-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide is NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)c(C#CCN3CC=CCC3)cc12.

What is the InChIKey of N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide?

The InChIKey is VSVQSZLQIWMVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrClN5O/c29-19-6-7-25-21(14-19)23(17-33-25)26-15-22(28(36)32-9-8-31)20-13-18(24(30)16-27(20)34-26)5-4-12-35-10-2-1-3-11-35/h1-2,6-7,13-17,33H,3,8-12,31H2,(H,32,36).

What are the key properties of N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide?

N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-7-chloro-6-[3-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide has a molecular weight of 562.90 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-(3,6-dihydro-2H-pyridin-1-yl)prop-1-ynyl]quinoline-4-carboxamide is sourced from PubChem (CID 18729768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).