4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H22Cl2N2O2S — CID 17243014

About 4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17243014) has the molecular formula C26H22Cl2N2O2S and a molecular weight of 497.45 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17243014
• Molecular Formula: C26H22Cl2N2O2S
• Molecular Weight: 497.45 g/mol
• Exact Mass: 496.08
• IUPAC Name: 4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1c(Cl)cccc1Cl)N2)N1CCc2ccccc21
• InChI: InChI=1S/C26H22Cl2N2O2S/c27-21-8-4-9-22(28)25(21)26-19-7-3-6-18(19)20-15-17(11-12-23(20)29-26)33(31,32)30-14-13-16-5-1-2-10-24(16)30/h1-6,8-12,15,18-19,26,29H,7,13-14H2
• InChIKey: GZMBAOYLSQLINT-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
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-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17243014) is 4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1c(Cl)cccc1Cl)N2)N1CCc2ccccc21.

What is the InChIKey of 4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is GZMBAOYLSQLINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O2S/c27-21-8-4-9-22(28)25(21)26-19-7-3-6-18(19)20-15-17(11-12-23(20)29-26)33(31,32)30-14-13-16-5-1-2-10-24(16)30/h1-6,8-12,15,18-19,26,29H,7,13-14H2.

What are the key properties of 4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 497.45 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17243014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).