9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide

C31H33N3O2S — CID 22891313

About 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide

9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide (PubChem CID 22891313) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide
• PubChem CID: 22891313
• Molecular Formula: C31H33N3O2S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.23
• IUPAC Name: 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide
• SMILES: COc1ccc(CCNC(=O)C2(CCCCCSc3ncc[nH]3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C31H33N3O2S/c1-36-24-15-13-23(14-16-24)17-19-32-29(35)31(18-7-2-8-22-37-30-33-20-21-34-30)27-11-5-3-9-25(27)26-10-4-6-12-28(26)31/h3-6,9-16,20-21H,2,7-8,17-19,22H2,1H3,(H,32,35)(H,33,34)
• InChIKey: JSVBUYYLXNUKSJ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide?

The IUPAC name of 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide (CID 22891313) is 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide.

What is the SMILES notation for 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide?

The canonical SMILES for 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide is COc1ccc(CCNC(=O)C2(CCCCCSc3ncc[nH]3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide?

The InChIKey is JSVBUYYLXNUKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2S/c1-36-24-15-13-23(14-16-24)17-19-32-29(35)31(18-7-2-8-22-37-30-33-20-21-34-30)27-11-5-3-9-25(27)26-10-4-6-12-28(26)31/h3-6,9-16,20-21H,2,7-8,17-19,22H2,1H3,(H,32,35)(H,33,34).

What are the key properties of 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide?

9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide has a molecular weight of 511.69 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide is sourced from PubChem (CID 22891313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).