[3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane

C24H24F2IN3O3S — CID 156645037

About [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane

[3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane (PubChem CID 156645037) has the molecular formula C24H24F2IN3O3S and a molecular weight of 599.44 g/mol. Its IUPAC name is [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane.

Molecular Properties

• Compound Name: [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane
• PubChem CID: 156645037
• Molecular Formula: C24H24F2IN3O3S
• Molecular Weight: 599.44 g/mol
• Exact Mass: 599.06
• IUPAC Name: [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane
• SMILES: CC.CC.O=C(C#CSI)N1CCc2c([nH]c3c(F)cc(F)cc23)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H12F2IN3O3S.2C2H6/c21-12-9-15-14-5-7-25(17(27)6-8-30-23)20(19(14)24-18(15)16(22)10-12)11-1-3-13(4-2-11)26(28)29;2*1-2/h1-4,9-10,20,24H,5,7H2;2*1-2H3
• InChIKey: CCBRRDSHEWQTGY-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 79.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.44
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane?

The IUPAC name of [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane (CID 156645037) is [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane.

What is the SMILES notation for [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane?

The canonical SMILES for [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane is CC.CC.O=C(C#CSI)N1CCc2c([nH]c3c(F)cc(F)cc23)C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane?

The InChIKey is CCBRRDSHEWQTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2IN3O3S.2C2H6/c21-12-9-15-14-5-7-25(17(27)6-8-30-23)20(19(14)24-18(15)16(22)10-12)11-1-3-13(4-2-11)26(28)29;2*1-2/h1-4,9-10,20,24H,5,7H2;2*1-2H3.

What are the key properties of [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane?

[3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane has a molecular weight of 599.44 g/mol, XLogP of 6.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6,8-difluoro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-ynyl] thiohypoiodite;ethane is sourced from PubChem (CID 156645037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).