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

C29H30N2O2S — CID 17237911

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

8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17237911) has the molecular formula C29H30N2O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17237911
• Molecular Formula: C29H30N2O2S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.20
• IUPAC Name: 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1cc(C)c(C2Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3C3C=CCC32)c(C)c1
• InChI: InChI=1S/C29H30N2O2S/c1-18-15-19(2)28(20(3)16-18)29-24-9-6-8-23(24)25-17-22(11-12-26(25)30-29)34(32,33)31-14-13-21-7-4-5-10-27(21)31/h4-8,10-12,15-17,23-24,29-30H,9,13-14H2,1-3H3
• InChIKey: GXHGMGKVXBJISV-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	6.19
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 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17237911) is 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc(C)c(C2Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3C3C=CCC32)c(C)c1.

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

The InChIKey is GXHGMGKVXBJISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2S/c1-18-15-19(2)28(20(3)16-18)29-24-9-6-8-23(24)25-17-22(11-12-26(25)30-29)34(32,33)31-14-13-21-7-4-5-10-27(21)31/h4-8,10-12,15-17,23-24,29-30H,9,13-14H2,1-3H3.

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

8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 470.64 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17237911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).