3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

C27H28N4O2 — CID 77211924

About 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 77211924) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 77211924
• Molecular Formula: C27H28N4O2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.22
• IUPAC Name: 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: COc1cc(C(=O)C=CN2CCC(c3cc4ccccc4[nH]3)CC2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H28N4O2/c1-19-17-31(18-28-19)25-8-7-22(16-27(25)33-2)26(32)11-14-30-12-9-20(10-13-30)24-15-21-5-3-4-6-23(21)29-24/h3-8,11,14-18,20,29H,9-10,12-13H2,1-2H3
• InChIKey: SJVUOKHSVISXQC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (CID 77211924) is 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is COc1cc(C(=O)C=CN2CCC(c3cc4ccccc4[nH]3)CC2)ccc1-n1cnc(C)c1.

What is the InChIKey of 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is SJVUOKHSVISXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-19-17-31(18-28-19)25-8-7-22(16-27(25)33-2)26(32)11-14-30-12-9-20(10-13-30)24-15-21-5-3-4-6-23(21)29-24/h3-8,11,14-18,20,29H,9-10,12-13H2,1-2H3.

What are the key properties of 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?

3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 440.55 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 77211924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).