8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C37H36N4O2S — CID 17242578

About 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17242578) has the molecular formula C37H36N4O2S and a molecular weight of 600.79 g/mol. Its IUPAC name is 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17242578
• Molecular Formula: C37H36N4O2S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.26
• IUPAC Name: 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1c[nH]c3ccccc13)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C37H36N4O2S/c42-44(43,41-22-20-40(21-23-41)37(26-10-3-1-4-11-26)27-12-5-2-6-13-27)28-18-19-35-32(24-28)29-15-9-16-31(29)36(39-35)33-25-38-34-17-8-7-14-30(33)34/h1-15,17-19,24-25,29,31,36-39H,16,20-23H2
• InChIKey: FHKYZZKAQNWNLF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
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-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17242578) is 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1c[nH]c3ccccc13)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is FHKYZZKAQNWNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O2S/c42-44(43,41-22-20-40(21-23-41)37(26-10-3-1-4-11-26)27-12-5-2-6-13-27)28-18-19-35-32(24-28)29-15-9-16-31(29)36(39-35)33-25-38-34-17-8-7-14-30(33)34/h1-15,17-19,24-25,29,31,36-39H,16,20-23H2.

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

8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 600.79 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17242578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).