2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

C22H23ClN2O2S — CID 44591457

About 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (PubChem CID 44591457) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
• PubChem CID: 44591457
• Molecular Formula: C22H23ClN2O2S
• Molecular Weight: 414.96 g/mol
• Exact Mass: 414.12
• IUPAC Name: 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
• SMILES: CC(C)c1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
• InChI: InChI=1S/C22H23ClN2O2S/c1-13(2)17-9-10-24-22-19(17)21(28-16-7-5-15(23)6-8-16)20-14(12-18(26)27)4-3-11-25(20)22/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,26,27)
• InChIKey: RCUUGUXXIMFUAQ-UHFFFAOYSA-N
• XLogP: 6.32
• 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	414.96
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?

The IUPAC name of 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (CID 44591457) is 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

What is the SMILES notation for 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?

The canonical SMILES for 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is CC(C)c1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O.

What is the InChIKey of 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?

The InChIKey is RCUUGUXXIMFUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-13(2)17-9-10-24-22-19(17)21(28-16-7-5-15(23)6-8-16)20-14(12-18(26)27)4-3-11-25(20)22/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,26,27).

What are the key properties of 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?

2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid has a molecular weight of 414.96 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is sourced from PubChem (CID 44591457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).