4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid

C29H22N2O5 — CID 91011689

About 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid

4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 91011689) has the molecular formula C29H22N2O5 and a molecular weight of 478.50 g/mol. Its IUPAC name is 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid
• PubChem CID: 91011689
• Molecular Formula: C29H22N2O5
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.15
• IUPAC Name: 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid
• SMILES: O=C(O)c1ccc(C=CC(=O)N2Cc3c([nH]c4ccccc4c3=O)C2c2ccc3c(c2)CCO3)cc1
• InChI: InChI=1S/C29H22N2O5/c32-25(12-7-17-5-8-18(9-6-17)29(34)35)31-16-22-26(30-23-4-2-1-3-21(23)28(22)33)27(31)20-10-11-24-19(15-20)13-14-36-24/h1-12,15,27H,13-14,16H2,(H,30,33)(H,34,35)
• InChIKey: QDSJQRAMYKYMSU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 99.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The IUPAC name of 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid (CID 91011689) is 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid.

What is the SMILES notation for 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The canonical SMILES for 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1ccc(C=CC(=O)N2Cc3c([nH]c4ccccc4c3=O)C2c2ccc3c(c2)CCO3)cc1.

What is the InChIKey of 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The InChIKey is QDSJQRAMYKYMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O5/c32-25(12-7-17-5-8-18(9-6-17)29(34)35)31-16-22-26(30-23-4-2-1-3-21(23)28(22)33)27(31)20-10-11-24-19(15-20)13-14-36-24/h1-12,15,27H,13-14,16H2,(H,30,33)(H,34,35).

What are the key properties of 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid?

4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 478.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-2-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 91011689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).