bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate

C37H46N2O6 — CID 23337490

About bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate

bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate (PubChem CID 23337490) has the molecular formula C37H46N2O6 and a molecular weight of 614.78 g/mol. Its IUPAC name is bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate.

Molecular Properties

• Compound Name: bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate
• PubChem CID: 23337490
• Molecular Formula: C37H46N2O6
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.34
• IUPAC Name: bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate
• SMILES: CCC(CC)(OC(=O)CC(=O)OC(CC)(CC)C1CCc2c([nH]c3ccc(O)cc23)C1)C1CCc2c([nH]c3ccc(O)cc23)C1
• InChI: InChI=1S/C37H46N2O6/c1-5-36(6-2,22-9-13-26-28-19-24(40)11-15-30(28)38-32(26)17-22)44-34(42)21-35(43)45-37(7-3,8-4)23-10-14-27-29-20-25(41)12-16-31(29)39-33(27)18-23/h11-12,15-16,19-20,22-23,38-41H,5-10,13-14,17-18,21H2,1-4H3
• InChIKey: JSZDONPJCIBVAE-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 124.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate?

The IUPAC name of bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate (CID 23337490) is bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate.

What is the SMILES notation for bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate?

The canonical SMILES for bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate is CCC(CC)(OC(=O)CC(=O)OC(CC)(CC)C1CCc2c([nH]c3ccc(O)cc23)C1)C1CCc2c([nH]c3ccc(O)cc23)C1.

What is the InChIKey of bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate?

The InChIKey is JSZDONPJCIBVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O6/c1-5-36(6-2,22-9-13-26-28-19-24(40)11-15-30(28)38-32(26)17-22)44-34(42)21-35(43)45-37(7-3,8-4)23-10-14-27-29-20-25(41)12-16-31(29)39-33(27)18-23/h11-12,15-16,19-20,22-23,38-41H,5-10,13-14,17-18,21H2,1-4H3.

What are the key properties of bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate?

bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate has a molecular weight of 614.78 g/mol, XLogP of 7.56, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-(6-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yl] propanedioate is sourced from PubChem (CID 23337490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).