(2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one

C29H34N4O2 — CID 59686502

About (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one

(2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one (PubChem CID 59686502) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one.

Molecular Properties

• Compound Name: (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one
• PubChem CID: 59686502
• Molecular Formula: C29H34N4O2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.27
• IUPAC Name: (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one
• SMILES: CC/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)N1CCC(N2CCc3ccccc32)CC1
• InChI: InChI=1S/C29H34N4O2/c1-4-23(17-22-9-10-27(28(18-22)35-3)32-19-21(2)30-20-32)29(34)31-14-12-25(13-15-31)33-16-11-24-7-5-6-8-26(24)33/h5-10,17-20,25H,4,11-16H2,1-3H3/b23-17+
• InChIKey: ZEPWQFLTPQYUBH-HAVVHWLPSA-N
• XLogP: 5.04
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one?

The IUPAC name of (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one (CID 59686502) is (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one.

What is the SMILES notation for (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one?

The canonical SMILES for (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one is CC/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)N1CCC(N2CCc3ccccc32)CC1.

What is the InChIKey of (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one?

The InChIKey is ZEPWQFLTPQYUBH-HAVVHWLPSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-4-23(17-22-9-10-27(28(18-22)35-3)32-19-21(2)30-20-32)29(34)31-14-12-25(13-15-31)33-16-11-24-7-5-6-8-26(24)33/h5-10,17-20,25H,4,11-16H2,1-3H3/b23-17+.

What are the key properties of (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one?

(2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one has a molecular weight of 470.62 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one is sourced from PubChem (CID 59686502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).