(3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C27H24N2O2S — CID 101076866

About (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 101076866) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 101076866
• Molecular Formula: C27H24N2O2S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.16
• IUPAC Name: (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cn(S(=O)(=O)c3ccccc3)c3ccccc13)N2
• InChI: InChI=1S/C27H24N2O2S/c1-18-14-15-25-23(16-18)20-11-7-12-22(20)27(28-25)24-17-29(26-13-6-5-10-21(24)26)32(30,31)19-8-3-2-4-9-19/h2-11,13-17,20,22,27-28H,12H2,1H3/t20-,22+,27-/m0/s1
• InChIKey: DBSKTNQPFKGELI-ZIHSNCGMSA-N
• XLogP: 6.01
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	6.01
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 (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 101076866) is (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cn(S(=O)(=O)c3ccccc3)c3ccccc13)N2.

What is the InChIKey of (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is DBSKTNQPFKGELI-ZIHSNCGMSA-N. The full InChI is InChI=1S/C27H24N2O2S/c1-18-14-15-25-23(16-18)20-11-7-12-22(20)27(28-25)24-17-29(26-13-6-5-10-21(24)26)32(30,31)19-8-3-2-4-9-19/h2-11,13-17,20,22,27-28H,12H2,1H3/t20-,22+,27-/m0/s1.

What are the key properties of (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 440.57 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 101076866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).