4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol

C27H24N2O4 — CID 87685987

About 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol

4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol (PubChem CID 87685987) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol
• PubChem CID: 87685987
• Molecular Formula: C27H24N2O4
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.17
• IUPAC Name: 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol
• SMILES: Oc1ccc(C/C=C/N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)cc1O
• InChI: InChI=1S/C27H24N2O4/c30-22-9-7-17(14-23(22)31)4-3-12-29-13-11-20-19-5-1-2-6-21(19)28-26(20)27(29)18-8-10-24-25(15-18)33-16-32-24/h1-3,5-10,12,14-15,27-28,30-31H,4,11,13,16H2/b12-3+
• InChIKey: ZJOHMDSKRKGQSA-KGVSQERTSA-N
• XLogP: 5.01
• TPSA: 77.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol?

The IUPAC name of 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol (CID 87685987) is 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol.

What is the SMILES notation for 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol?

The canonical SMILES for 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol is Oc1ccc(C/C=C/N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)cc1O.

What is the InChIKey of 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol?

The InChIKey is ZJOHMDSKRKGQSA-KGVSQERTSA-N. The full InChI is InChI=1S/C27H24N2O4/c30-22-9-7-17(14-23(22)31)4-3-12-29-13-11-20-19-5-1-2-6-21(19)28-26(20)27(29)18-8-10-24-25(15-18)33-16-32-24/h1-3,5-10,12,14-15,27-28,30-31H,4,11,13,16H2/b12-3+.

What are the key properties of 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol?

4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol has a molecular weight of 440.50 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol is sourced from PubChem (CID 87685987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).