N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide

C25H24BrClN2O5 — CID 91592356

About N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide

N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide (PubChem CID 91592356) has the molecular formula C25H24BrClN2O5 and a molecular weight of 547.83 g/mol. Its IUPAC name is N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide
• PubChem CID: 91592356
• Molecular Formula: C25H24BrClN2O5
• Molecular Weight: 547.83 g/mol
• Exact Mass: 546.06
• IUPAC Name: N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(Br)c(OCCCl)c1)c1cccn(C2CCc3c(OCCO)cccc32)c1=O
• InChI: InChI=1S/C25H24BrClN2O5/c26-20-8-6-16(15-23(20)33-13-10-27)28-24(31)19-4-2-11-29(25(19)32)21-9-7-18-17(21)3-1-5-22(18)34-14-12-30/h1-6,8,11,15,21,30H,7,9-10,12-14H2,(H,28,31)
• InChIKey: YCIGWZXFDAIUOJ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.83
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide (CID 91592356) is N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide is O=C(Nc1ccc(Br)c(OCCCl)c1)c1cccn(C2CCc3c(OCCO)cccc32)c1=O.

What is the InChIKey of N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide?

The InChIKey is YCIGWZXFDAIUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN2O5/c26-20-8-6-16(15-23(20)33-13-10-27)28-24(31)19-4-2-11-29(25(19)32)21-9-7-18-17(21)3-1-5-22(18)34-14-12-30/h1-6,8,11,15,21,30H,7,9-10,12-14H2,(H,28,31).

What are the key properties of N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide?

N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide has a molecular weight of 547.83 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-3-(2-chloroethoxy)phenyl]-1-[4-(2-hydroxyethoxy)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 91592356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).