1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile

C22H23N5O2S — CID 143877417

About 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile

1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile (PubChem CID 143877417) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile
• PubChem CID: 143877417
• Molecular Formula: C22H23N5O2S
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.16
• IUPAC Name: 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile
• SMILES: N#Cc1cccn1CCC(NSc1cccc2[nH]ccc12)C(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C22H23N5O2S/c23-15-16-3-2-11-26(16)14-9-20(22(29)27-12-7-17(28)8-13-27)25-30-21-5-1-4-19-18(21)6-10-24-19/h1-6,10-11,20,24-25H,7-9,12-14H2
• InChIKey: BLWHDWKMACYIPT-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 93.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile?

The IUPAC name of 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile (CID 143877417) is 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile.

What is the SMILES notation for 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile?

The canonical SMILES for 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile is N#Cc1cccn1CCC(NSc1cccc2[nH]ccc12)C(=O)N1CCC(=O)CC1.

What is the InChIKey of 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile?

The InChIKey is BLWHDWKMACYIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c23-15-16-3-2-11-26(16)14-9-20(22(29)27-12-7-17(28)8-13-27)25-30-21-5-1-4-19-18(21)6-10-24-19/h1-6,10-11,20,24-25H,7-9,12-14H2.

What are the key properties of 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile?

1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile has a molecular weight of 421.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 143877417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).