N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C29H25F3N4O5S — CID 43936184

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 43936184) has the molecular formula C29H25F3N4O5S and a molecular weight of 598.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• PubChem CID: 43936184
• Molecular Formula: C29H25F3N4O5S
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.15
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OC(F)(F)F)cc2)cc1OC
• InChI: InChI=1S/C29H25F3N4O5S/c1-39-22-12-7-17(15-23(22)40-2)13-14-33-24(37)16-42-28-35-25-20-5-3-4-6-21(20)34-26(25)27(38)36(28)18-8-10-19(11-9-18)41-29(30,31)32/h3-12,15,34H,13-14,16H2,1-2H3,(H,33,37)
• InChIKey: HKSOCPUIYJYSHO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 43936184) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OC(F)(F)F)cc2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The InChIKey is HKSOCPUIYJYSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O5S/c1-39-22-12-7-17(15-23(22)40-2)13-14-33-24(37)16-42-28-35-25-20-5-3-4-6-21(20)34-26(25)27(38)36(28)18-8-10-19(11-9-18)41-29(30,31)32/h3-12,15,34H,13-14,16H2,1-2H3,(H,33,37).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 598.60 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 43936184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).