1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C27H28N4O2 — CID 90886710

About 1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 90886710) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 90886710
• Molecular Formula: C27H28N4O2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.22
• IUPAC Name: 1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(C=C2CCCN([C@H](C)c3c[nH]c4ccccc34)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H28N4O2/c1-18-16-30(17-29-18)25-11-10-20(14-26(25)33-3)13-21-7-6-12-31(27(21)32)19(2)23-15-28-24-9-5-4-8-22(23)24/h4-5,8-11,13-17,19,28H,6-7,12H2,1-3H3/t19-/m1/s1
• InChIKey: RICGNPMCUHXZGL-LJQANCHMSA-N
• XLogP: 5.44
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of 1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 90886710) is 1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

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

The canonical SMILES for 1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(C=C2CCCN([C@H](C)c3c[nH]c4ccccc34)C2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is RICGNPMCUHXZGL-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-18-16-30(17-29-18)25-11-10-20(14-26(25)33-3)13-21-7-6-12-31(27(21)32)19(2)23-15-28-24-9-5-4-8-22(23)24/h4-5,8-11,13-17,19,28H,6-7,12H2,1-3H3/t19-/m1/s1.

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

1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 440.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 90886710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).