3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one

C26H28N4O4S — CID 16816946

About 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one

3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 16816946) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
• PubChem CID: 16816946
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
• SMILES: COc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nc3c([nH]c4ccccc43)c2=O)cc1OC
• InChI: InChI=1S/C26H28N4O4S/c1-16-10-12-29(13-11-16)22(31)15-35-26-28-23-18-6-4-5-7-19(18)27-24(23)25(32)30(26)17-8-9-20(33-2)21(14-17)34-3/h4-9,14,16,27H,10-13,15H2,1-3H3
• InChIKey: SKMHDSIYAKMRBB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 89.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one (CID 16816946) is 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one.

What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one?

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one is COc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nc3c([nH]c4ccccc43)c2=O)cc1OC.

What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one?

The InChIKey is SKMHDSIYAKMRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-16-10-12-29(13-11-16)22(31)15-35-26-28-23-18-6-4-5-7-19(18)27-24(23)25(32)30(26)17-8-9-20(33-2)21(14-17)34-3/h4-9,14,16,27H,10-13,15H2,1-3H3.

What are the key properties of 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one?

3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 492.60 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 16816946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).