2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid

C21H20Cl2N2O2S — CID 44591512

About 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid

2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid (PubChem CID 44591512) has the molecular formula C21H20Cl2N2O2S and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
• PubChem CID: 44591512
• Molecular Formula: C21H20Cl2N2O2S
• Molecular Weight: 435.38 g/mol
• Exact Mass: 434.06
• IUPAC Name: 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
• SMILES: CCc1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
• InChI: InChI=1S/C21H20Cl2N2O2S/c1-2-16-19-17(7-8-24-16)25-9-3-4-12(10-18(26)27)20(25)21(19)28-13-5-6-14(22)15(23)11-13/h5-8,11-12H,2-4,9-10H2,1H3,(H,26,27)
• InChIKey: JOFLGUSOCJPFHK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.38
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?

The IUPAC name of 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid (CID 44591512) is 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid.

What is the SMILES notation for 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?

The canonical SMILES for 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid is CCc1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O.

What is the InChIKey of 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?

The InChIKey is JOFLGUSOCJPFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S/c1-2-16-19-17(7-8-24-16)25-9-3-4-12(10-18(26)27)20(25)21(19)28-13-5-6-14(22)15(23)11-13/h5-8,11-12H,2-4,9-10H2,1H3,(H,26,27).

What are the key properties of 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?

2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid has a molecular weight of 435.38 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(3,4-dichlorophenyl)sulfanyl-1-ethyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid is sourced from PubChem (CID 44591512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).