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

C28H23Cl2N3O2 — CID 18847160

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

N-(5-chloro-2-methoxyphenyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18847160) has the molecular formula C28H23Cl2N3O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
• PubChem CID: 18847160
• Molecular Formula: C28H23Cl2N3O2
• Molecular Weight: 504.42 g/mol
• Exact Mass: 503.12
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C28H23Cl2N3O2/c1-35-26-14-11-19(30)16-25(26)32-27(34)8-4-6-20-21-15-18(29)10-13-23(21)33-28(20)24-12-9-17-5-2-3-7-22(17)31-24/h2-3,5,7,9-16,33H,4,6,8H2,1H3,(H,32,34)
• InChIKey: TZIVBPKKKAXIBK-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18847160) is N-(5-chloro-2-methoxyphenyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide.

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

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide is COc1ccc(Cl)cc1NC(=O)CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(Cl)cc12.

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

The InChIKey is TZIVBPKKKAXIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O2/c1-35-26-14-11-19(30)16-25(26)32-27(34)8-4-6-20-21-15-18(29)10-13-23(21)33-28(20)24-12-9-17-5-2-3-7-22(17)31-24/h2-3,5,7,9-16,33H,4,6,8H2,1H3,(H,32,34).

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

N-(5-chloro-2-methoxyphenyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 504.42 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18847160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).