N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide

C27H20BrFN4O3 — CID 18847388

About N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide

N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18847388) has the molecular formula C27H20BrFN4O3 and a molecular weight of 547.38 g/mol. Its IUPAC name is N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

• Compound Name: N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
• PubChem CID: 18847388
• Molecular Formula: C27H20BrFN4O3
• Molecular Weight: 547.38 g/mol
• Exact Mass: 546.07
• IUPAC Name: N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
• SMILES: O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)Nc1cc([N+](=O)[O-])ccc1Br
• InChI: InChI=1S/C27H20BrFN4O3/c28-21-11-10-18(33(35)36)15-25(21)31-26(34)7-3-5-19-20-14-17(29)9-13-23(20)32-27(19)24-12-8-16-4-1-2-6-22(16)30-24/h1-2,4,6,8-15,32H,3,5,7H2,(H,31,34)
• InChIKey: BLMBVAITXFTUIT-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 100.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.38
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?

The IUPAC name of N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18847388) is N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide.

What is the SMILES notation for N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?

The canonical SMILES for N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide is O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)Nc1cc([N+](=O)[O-])ccc1Br.

What is the InChIKey of N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?

The InChIKey is BLMBVAITXFTUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrFN4O3/c28-21-11-10-18(33(35)36)15-25(21)31-26(34)7-3-5-19-20-14-17(29)9-13-23(20)32-27(19)24-12-8-16-4-1-2-6-22(16)30-24/h1-2,4,6,8-15,32H,3,5,7H2,(H,31,34).

What are the key properties of N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide?

N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 547.38 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18847388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).