(4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate

C27H26N4O6 — CID 23881908

About (4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate

(4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate (PubChem CID 23881908) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate
• PubChem CID: 23881908
• Molecular Formula: C27H26N4O6
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: (4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate
• SMILES: Cc1cc(C)n(C)c(=O)c1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H26N4O6/c1-16-12-17(2)30(3)26(33)24(16)25(32)29-23(13-19-14-28-22-7-5-4-6-21(19)22)27(34)37-15-18-8-10-20(11-9-18)31(35)36/h4-12,14,23,28H,13,15H2,1-3H3,(H,29,32)
• InChIKey: JYVBZSSDEHHBPE-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 136.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate?

The IUPAC name of (4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate (CID 23881908) is (4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate.

What is the SMILES notation for (4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate?

The canonical SMILES for (4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate is Cc1cc(C)n(C)c(=O)c1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate?

The InChIKey is JYVBZSSDEHHBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-16-12-17(2)30(3)26(33)24(16)25(32)29-23(13-19-14-28-22-7-5-4-6-21(19)22)27(34)37-15-18-8-10-20(11-9-18)31(35)36/h4-12,14,23,28H,13,15H2,1-3H3,(H,29,32).

What are the key properties of (4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate?

(4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate has a molecular weight of 502.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 3-(1H-indol-3-yl)-2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 23881908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).