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

C29H26N4O4 — CID 18847083

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

N-(4-methoxy-2-nitrophenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18847083) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

• Compound Name: N-(4-methoxy-2-nitrophenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide
• PubChem CID: 18847083
• Molecular Formula: C29H26N4O4
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.20
• IUPAC Name: N-(4-methoxy-2-nitrophenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide
• SMILES: COc1ccc(NC(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccc(C)cc23)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H26N4O4/c1-18-10-13-24-22(16-18)21(29(32-24)26-14-11-19-6-3-4-8-23(19)30-26)7-5-9-28(34)31-25-15-12-20(37-2)17-27(25)33(35)36/h3-4,6,8,10-17,32H,5,7,9H2,1-2H3,(H,31,34)
• InChIKey: DHPBQFZHSJSZCG-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 110.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-methoxy-2-nitrophenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide?

The IUPAC name of N-(4-methoxy-2-nitrophenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18847083) is N-(4-methoxy-2-nitrophenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide.

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

The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide is COc1ccc(NC(=O)CCCc2c(-c3ccc4ccccc4n3)[nH]c3ccc(C)cc23)c([N+](=O)[O-])c1.

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

The InChIKey is DHPBQFZHSJSZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-18-10-13-24-22(16-18)21(29(32-24)26-14-11-19-6-3-4-8-23(19)30-26)7-5-9-28(34)31-25-15-12-20(37-2)17-27(25)33(35)36/h3-4,6,8,10-17,32H,5,7,9H2,1-2H3,(H,31,34).

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

N-(4-methoxy-2-nitrophenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 494.55 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-2-nitrophenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18847083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).