(Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

C29H28N2O4 — CID 118495325

About (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

(Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 118495325) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• PubChem CID: 118495325
• Molecular Formula: C29H28N2O4
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• SMILES: COc1cc(/C=C/c2ccccc2N/C=C\C(=O)c2cn(C)c3ccccc23)cc(OC)c1OC
• InChI: InChI=1S/C29H28N2O4/c1-31-19-23(22-10-6-8-12-25(22)31)26(32)15-16-30-24-11-7-5-9-21(24)14-13-20-17-27(33-2)29(35-4)28(18-20)34-3/h5-19,30H,1-4H3/b14-13+,16-15-
• InChIKey: ZIZVQBRQTUGPJX-MSBKQZQESA-N
• XLogP: 6.18
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

The IUPAC name of (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 118495325) is (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

What is the SMILES notation for (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

The canonical SMILES for (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1cc(/C=C/c2ccccc2N/C=C\C(=O)c2cn(C)c3ccccc23)cc(OC)c1OC.

What is the InChIKey of (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

The InChIKey is ZIZVQBRQTUGPJX-MSBKQZQESA-N. The full InChI is InChI=1S/C29H28N2O4/c1-31-19-23(22-10-6-8-12-25(22)31)26(32)15-16-30-24-11-7-5-9-21(24)14-13-20-17-27(33-2)29(35-4)28(18-20)34-3/h5-19,30H,1-4H3/b14-13+,16-15-.

What are the key properties of (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

(Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 468.55 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(1-methylindol-3-yl)-3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 118495325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).