4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid

C29H22N2O4 — CID 54182010

About 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid

4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 54182010) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
• PubChem CID: 54182010
• Molecular Formula: C29H22N2O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.16
• IUPAC Name: 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
• SMILES: O=C(O)c1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2cc3ccccc3o2)cc1
• InChI: InChI=1S/C29H22N2O4/c32-26(14-11-18-9-12-19(13-10-18)29(33)34)31-16-15-22-21-6-2-3-7-23(21)30-27(22)28(31)25-17-20-5-1-4-8-24(20)35-25/h1-14,17,28,30H,15-16H2,(H,33,34)
• InChIKey: PCLPBIVCFNXAJQ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 86.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The IUPAC name of 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid (CID 54182010) is 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid.

What is the SMILES notation for 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The canonical SMILES for 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2cc3ccccc3o2)cc1.

What is the InChIKey of 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The InChIKey is PCLPBIVCFNXAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c32-26(14-11-18-9-12-19(13-10-18)29(33)34)31-16-15-22-21-6-2-3-7-23(21)30-27(22)28(31)25-17-20-5-1-4-8-24(20)35-25/h1-14,17,28,30H,15-16H2,(H,33,34).

What are the key properties of 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?

4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 462.51 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 54182010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).