6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one

C35H39N5O3 — CID 135151448

About 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one

6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one (PubChem CID 135151448) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one.

Molecular Properties

• Compound Name: 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one
• PubChem CID: 135151448
• Molecular Formula: C35H39N5O3
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.31
• IUPAC Name: 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one
• SMILES: CCC(=O)CCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
• InChI: InChI=1S/C35H39N5O3/c1-4-27(41)10-7-15-39-16-17-40(34(42)20-29-23(2)37-31-14-13-28(43-3)19-30(29)31)33(22-39)35-36-21-32(38-35)26-12-11-24-8-5-6-9-25(24)18-26/h5-6,8-9,11-14,18-19,21,33,37H,4,7,10,15-17,20,22H2,1-3H3,(H,36,38)
• InChIKey: LMORUZCODFXFDL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 94.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one?

The IUPAC name of 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one (CID 135151448) is 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one.

What is the SMILES notation for 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one?

The canonical SMILES for 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one is CCC(=O)CCCN1CCN(C(=O)Cc2c(C)[nH]c3ccc(OC)cc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1.

What is the InChIKey of 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one?

The InChIKey is LMORUZCODFXFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O3/c1-4-27(41)10-7-15-39-16-17-40(34(42)20-29-23(2)37-31-14-13-28(43-3)19-30(29)31)33(22-39)35-36-21-32(38-35)26-12-11-24-8-5-6-9-25(24)18-26/h5-6,8-9,11-14,18-19,21,33,37H,4,7,10,15-17,20,22H2,1-3H3,(H,36,38).

What are the key properties of 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one?

6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one has a molecular weight of 577.73 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one is sourced from PubChem (CID 135151448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).