1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile

C23H26N4OS — CID 66884791

About 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile

1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile (PubChem CID 66884791) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile
• PubChem CID: 66884791
• Molecular Formula: C23H26N4OS
• Molecular Weight: 406.56 g/mol
• Exact Mass: 406.18
• IUPAC Name: 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile
• SMILES: CC1CCN(C(=O)C(CCn2cccc2C#N)n2ccc3c(S)cccc32)CC1
• InChI: InChI=1S/C23H26N4OS/c1-17-7-12-26(13-8-17)23(28)21(10-14-25-11-3-4-18(25)16-24)27-15-9-19-20(27)5-2-6-22(19)29/h2-6,9,11,15,17,21,29H,7-8,10,12-14H2,1H3
• InChIKey: GNXPAYWZAIAMOF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 53.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile?

The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile (CID 66884791) is 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile.

What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile?

The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile is CC1CCN(C(=O)C(CCn2cccc2C#N)n2ccc3c(S)cccc32)CC1.

What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile?

The InChIKey is GNXPAYWZAIAMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-17-7-12-26(13-8-17)23(28)21(10-14-25-11-3-4-18(25)16-24)27-15-9-19-20(27)5-2-6-22(19)29/h2-6,9,11,15,17,21,29H,7-8,10,12-14H2,1H3.

What are the key properties of 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile?

1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile has a molecular weight of 406.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 66884791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).