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

C27H21ClN4O3 — CID 18847240

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

4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide (PubChem CID 18847240) has the molecular formula C27H21ClN4O3 and a molecular weight of 484.94 g/mol. Its IUPAC name is 4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide
• PubChem CID: 18847240
• Molecular Formula: C27H21ClN4O3
• Molecular Weight: 484.94 g/mol
• Exact Mass: 484.13
• IUPAC Name: 4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide
• SMILES: O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(Cl)cc12)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H21ClN4O3/c28-18-13-15-22-20(16-18)19(27(31-22)24-14-12-17-6-1-2-8-21(17)29-24)7-5-11-26(33)30-23-9-3-4-10-25(23)32(34)35/h1-4,6,8-10,12-16,31H,5,7,11H2,(H,30,33)
• InChIKey: CIXMSGWGSGLQAA-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 100.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.94
LogP ≤ 5	6.91
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 4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide?

The IUPAC name of 4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide (CID 18847240) is 4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide.

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

The canonical SMILES for 4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide is O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(Cl)cc12)Nc1ccccc1[N+](=O)[O-].

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

The InChIKey is CIXMSGWGSGLQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3/c28-18-13-15-22-20(16-18)19(27(31-22)24-14-12-17-6-1-2-8-21(17)29-24)7-5-11-26(33)30-23-9-3-4-10-25(23)32(34)35/h1-4,6,8-10,12-16,31H,5,7,11H2,(H,30,33).

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

4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide has a molecular weight of 484.94 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide is sourced from PubChem (CID 18847240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).