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

C28H28N2O3S — CID 17242693

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

8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17242693) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17242693
• Molecular Formula: C28H28N2O3S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.18
• IUPAC Name: 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CCOc1ccccc1C1Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C2C=CCC21
• InChI: InChI=1S/C28H28N2O3S/c1-2-33-27-13-6-4-9-23(27)28-22-11-7-10-21(22)24-18-20(14-15-25(24)29-28)34(31,32)30-17-16-19-8-3-5-12-26(19)30/h3-10,12-15,18,21-22,28-29H,2,11,16-17H2,1H3
• InChIKey: NVINFYCOXMYQFJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17242693) is 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1ccccc1C1Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C2C=CCC21.

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

The InChIKey is NVINFYCOXMYQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-2-33-27-13-6-4-9-23(27)28-22-11-7-10-21(22)24-18-20(14-15-25(24)29-28)34(31,32)30-17-16-19-8-3-5-12-26(19)30/h3-10,12-15,18,21-22,28-29H,2,11,16-17H2,1H3.

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

8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 472.61 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17242693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).