2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate

C29H28N2O6 — CID 162207632

About 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate

2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 162207632) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate
• PubChem CID: 162207632
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCN(CCCC)C(=O)c1ccc2c(c1)C(=O)C(c1nc3ccccc3cc1O)C2=O
• InChI: InChI=1S/C29H28N2O6/c1-4-5-12-31(13-14-37-29(36)17(2)3)28(35)19-10-11-20-21(15-19)27(34)24(26(20)33)25-23(32)16-18-8-6-7-9-22(18)30-25/h6-11,15-16,24,32H,2,4-5,12-14H2,1,3H3
• InChIKey: QMMNISIAXQVNMK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate (CID 162207632) is 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CCCC)C(=O)c1ccc2c(c1)C(=O)C(c1nc3ccccc3cc1O)C2=O.

What is the InChIKey of 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate?

The InChIKey is QMMNISIAXQVNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-4-5-12-31(13-14-37-29(36)17(2)3)28(35)19-10-11-20-21(15-19)27(34)24(26(20)33)25-23(32)16-18-8-6-7-9-22(18)30-25/h6-11,15-16,24,32H,2,4-5,12-14H2,1,3H3.

What are the key properties of 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate?

2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 500.55 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 162207632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).