6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C28H35N5O2S — CID 86280811

About 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86280811) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 86280811
• Molecular Formula: C28H35N5O2S
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.25
• IUPAC Name: 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: COCCN1CCN(c2nc(SCCc3c[nH]c4ccccc34)c(C#N)c3c2COC(C)(C)C3)CC1
• InChI: InChI=1S/C28H35N5O2S/c1-28(2)16-22-23(17-29)27(36-15-8-20-18-30-25-7-5-4-6-21(20)25)31-26(24(22)19-35-28)33-11-9-32(10-12-33)13-14-34-3/h4-7,18,30H,8-16,19H2,1-3H3
• InChIKey: FFOWQSUYZNUXCX-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 77.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The IUPAC name of 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86280811) is 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

What is the SMILES notation for 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCc3c[nH]c4ccccc34)c(C#N)c3c2COC(C)(C)C3)CC1.

What is the InChIKey of 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is FFOWQSUYZNUXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-28(2)16-22-23(17-29)27(36-15-8-20-18-30-25-7-5-4-6-21(20)25)31-26(24(22)19-35-28)33-11-9-32(10-12-33)13-14-34-3/h4-7,18,30H,8-16,19H2,1-3H3.

What are the key properties of 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 505.69 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(1H-indol-3-yl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86280811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).