3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid

C28H22N2O5 — CID 54497479

About 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid

3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 54497479) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
• PubChem CID: 54497479
• Molecular Formula: C28H22N2O5
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.15
• IUPAC Name: 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
• SMILES: O=C(O)c1cccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C28H22N2O5/c31-25(11-8-17-4-3-5-19(14-17)28(32)33)30-13-12-21-20-6-1-2-7-22(20)29-26(21)27(30)18-9-10-23-24(15-18)35-16-34-23/h1-11,14-15,27,29H,12-13,16H2,(H,32,33)
• InChIKey: YADGZKKHGLXMIG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The IUPAC name of 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid (CID 54497479) is 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid.

What is the SMILES notation for 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The canonical SMILES for 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1cccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)c1.

What is the InChIKey of 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The InChIKey is YADGZKKHGLXMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5/c31-25(11-8-17-4-3-5-19(14-17)28(32)33)30-13-12-21-20-6-1-2-7-22(20)29-26(21)27(30)18-9-10-23-24(15-18)35-16-34-23/h1-11,14-15,27,29H,12-13,16H2,(H,32,33).

What are the key properties of 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid?

3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 466.49 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 54497479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).