4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C28H27N3O2S — CID 17242484

About 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17242484) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17242484
• Molecular Formula: C28H27N3O2S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.18
• IUPAC Name: 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: O=S(=O)(NCCc1ccccc1)c1ccc2c(c1)C1C=CCC1C(c1c[nH]c3ccccc13)N2
• InChI: InChI=1S/C28H27N3O2S/c32-34(33,30-16-15-19-7-2-1-3-8-19)20-13-14-27-24(17-20)21-10-6-11-23(21)28(31-27)25-18-29-26-12-5-4-9-22(25)26/h1-10,12-14,17-18,21,23,28-31H,11,15-16H2
• InChIKey: GBXIETZTYVIAIY-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 73.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17242484) is 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is O=S(=O)(NCCc1ccccc1)c1ccc2c(c1)C1C=CCC1C(c1c[nH]c3ccccc13)N2.

What is the InChIKey of 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The InChIKey is GBXIETZTYVIAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c32-34(33,30-16-15-19-7-2-1-3-8-19)20-13-14-27-24(17-20)21-10-6-11-23(21)28(31-27)25-18-29-26-12-5-4-9-22(25)26/h1-10,12-14,17-18,21,23,28-31H,11,15-16H2.

What are the key properties of 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 469.61 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17242484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).