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

C34H28N2O2S — CID 17243661

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

4-anthracen-9-yl-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17243661) has the molecular formula C34H28N2O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is 4-anthracen-9-yl-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-anthracen-9-yl-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17243661
• Molecular Formula: C34H28N2O2S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.19
• IUPAC Name: 4-anthracen-9-yl-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1c3ccccc3cc3ccccc13)N2)N1CCc2ccccc21
• InChI: InChI=1S/C34H28N2O2S/c37-39(38,36-19-18-22-8-3-6-15-32(22)36)25-16-17-31-30(21-25)28-13-7-14-29(28)34(35-31)33-26-11-4-1-9-23(26)20-24-10-2-5-12-27(24)33/h1-13,15-17,20-21,28-29,34-35H,14,18-19H2
• InChIKey: VOKIKEFNVZVVTD-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	7.57
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-anthracen-9-yl-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17243661) is 4-anthracen-9-yl-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 4-anthracen-9-yl-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1c3ccccc3cc3ccccc13)N2)N1CCc2ccccc21.

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

The InChIKey is VOKIKEFNVZVVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O2S/c37-39(38,36-19-18-22-8-3-6-15-32(22)36)25-16-17-31-30(21-25)28-13-7-14-29(28)34(35-31)33-26-11-4-1-9-23(26)20-24-10-2-5-12-27(24)33/h1-13,15-17,20-21,28-29,34-35H,14,18-19H2.

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

4-anthracen-9-yl-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 528.68 g/mol, XLogP of 7.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anthracen-9-yl-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17243661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).