3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile

C33H33N5O5S — CID 68905069

About 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile

3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (PubChem CID 68905069) has the molecular formula C33H33N5O5S and a molecular weight of 611.72 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
• PubChem CID: 68905069
• Molecular Formula: C33H33N5O5S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.22
• IUPAC Name: 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
• SMILES: CCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)C2(O)C=CC=CC2C)c2ccc(C#N)cc21
• InChI: InChI=1S/C33H33N5O5S/c1-3-43-30-10-5-4-9-27(30)33(37-20-18-36(19-21-37)26-13-16-35-17-14-26)28-22-25(23-34)11-12-29(28)38(31(33)39)44(41,42)32(40)15-7-6-8-24(32)2/h4-17,22,24,40H,3,18-21H2,1-2H3
• InChIKey: FZROGYQVFSCQFY-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 127.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?

The IUPAC name of 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (CID 68905069) is 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.

What is the SMILES notation for 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?

The canonical SMILES for 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is CCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)C2(O)C=CC=CC2C)c2ccc(C#N)cc21.

What is the InChIKey of 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?

The InChIKey is FZROGYQVFSCQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O5S/c1-3-43-30-10-5-4-9-27(30)33(37-20-18-36(19-21-37)26-13-16-35-17-14-26)28-22-25(23-34)11-12-29(28)38(31(33)39)44(41,42)32(40)15-7-6-8-24(32)2/h4-17,22,24,40H,3,18-21H2,1-2H3.

What are the key properties of 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?

3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile has a molecular weight of 611.72 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is sourced from PubChem (CID 68905069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).