(2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid

C24H25N3O3S — CID 27621076

About (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid

(2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid (PubChem CID 27621076) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid
• PubChem CID: 27621076
• Molecular Formula: C24H25N3O3S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.16
• IUPAC Name: (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid
• SMILES: CCCC[C@@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1cc(C)ccc1C)C(=O)O
• InChI: InChI=1S/C24H25N3O3S/c1-4-5-10-19(23(29)30)31-24-26-20-16-8-6-7-9-17(16)25-21(20)22(28)27(24)18-13-14(2)11-12-15(18)3/h6-9,11-13,19,25H,4-5,10H2,1-3H3,(H,29,30)/t19-/m1/s1
• InChIKey: IEZYZELDOOWAPP-LJQANCHMSA-N
• XLogP: 5.22
• TPSA: 87.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid?

The IUPAC name of (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid (CID 27621076) is (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid.

What is the SMILES notation for (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid?

The canonical SMILES for (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid is CCCC[C@@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1cc(C)ccc1C)C(=O)O.

What is the InChIKey of (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid?

The InChIKey is IEZYZELDOOWAPP-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-4-5-10-19(23(29)30)31-24-26-20-16-8-6-7-9-17(16)25-21(20)22(28)27(24)18-13-14(2)11-12-15(18)3/h6-9,11-13,19,25H,4-5,10H2,1-3H3,(H,29,30)/t19-/m1/s1.

What are the key properties of (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid?

(2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid has a molecular weight of 435.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid is sourced from PubChem (CID 27621076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).