5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide

C21H28N2O2S2 — CID 110206472

About 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide

5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide (PubChem CID 110206472) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide.

Molecular Properties

• Compound Name: 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide
• PubChem CID: 110206472
• Molecular Formula: C21H28N2O2S2
• Molecular Weight: 404.60 g/mol
• Exact Mass: 404.16
• IUPAC Name: 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide
• SMILES: COc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)CCCC[C@@H]1CCSS1
• InChI: InChI=1S/C21H28N2O2S2/c1-25-14-9-10-18-17(13-14)16-6-4-7-19(21(16)23-18)22-20(24)8-3-2-5-15-11-12-26-27-15/h9-10,13,15,19,23H,2-8,11-12H2,1H3,(H,22,24)/t15-,19?/m1/s1
• InChIKey: UZOGNMXKVQWVGY-NYRJJRHWSA-N
• XLogP: 5.38
• TPSA: 54.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide?

The IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide (CID 110206472) is 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide.

What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide?

The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide is COc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)CCCC[C@@H]1CCSS1.

What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide?

The InChIKey is UZOGNMXKVQWVGY-NYRJJRHWSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-25-14-9-10-18-17(13-14)16-6-4-7-19(21(16)23-18)22-20(24)8-3-2-5-15-11-12-26-27-15/h9-10,13,15,19,23H,2-8,11-12H2,1H3,(H,22,24)/t15-,19?/m1/s1.

What are the key properties of 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide?

5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide has a molecular weight of 404.60 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide is sourced from PubChem (CID 110206472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).