5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one

C29H32N2O2 — CID 134963062

About 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one

5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one (PubChem CID 134963062) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one.

Molecular Properties

• Compound Name: 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one
• PubChem CID: 134963062
• Molecular Formula: C29H32N2O2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.25
• IUPAC Name: 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one
• SMILES: C=CCN1CCc2c(n(Cc3ccc(OC)cc3)c3ccccc23)CCC(C=C)(C=C)C1=O
• InChI: InChI=1S/C29H32N2O2/c1-5-19-30-20-17-25-24-10-8-9-11-26(24)31(21-22-12-14-23(33-4)15-13-22)27(25)16-18-29(6-2,7-3)28(30)32/h5-15H,1-3,16-21H2,4H3
• InChIKey: TXJSWVSSNSGTNR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one?

The IUPAC name of 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one (CID 134963062) is 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one.

What is the SMILES notation for 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one?

The canonical SMILES for 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one is C=CCN1CCc2c(n(Cc3ccc(OC)cc3)c3ccccc23)CCC(C=C)(C=C)C1=O.

What is the InChIKey of 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one?

The InChIKey is TXJSWVSSNSGTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-5-19-30-20-17-25-24-10-8-9-11-26(24)31(21-22-12-14-23(33-4)15-13-22)27(25)16-18-29(6-2,7-3)28(30)32/h5-15H,1-3,16-21H2,4H3.

What are the key properties of 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one?

5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one has a molecular weight of 440.59 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(ethenyl)-8-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,2,6,7-tetrahydroazonino[5,4-b]indol-4-one is sourced from PubChem (CID 134963062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).